GENERAL INFO

Title: /15H2O/15-agua/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496822
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.17405583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2344 -0.5237 -0.5672 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0441 -82.7564 -104.7897 0.0966 3.5407 0.8980

JOB |

Energies

Energy Value Units
SCF Done: -1147.17405583 Eh
Zero-point correction 0.385297 Eh
Thermal correction to Energy 0.419620 Eh
Thermal correction to Enthalpy 0.420564 Eh
Thermal correction to Gibbs Free Energy 0.321407 Eh
Sum of electronic and zero-point Energies -1146.788759 Eh
Sum of electronic and thermal Energies -1146.754436 Eh
Sum of electronic and thermal Enthalpies -1146.753491 Eh
Sum of electronic and thermal Free Energies -1146.852649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2344 -0.5237 -0.5672 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0441 -82.7564 -104.7897 0.0966 3.5407 0.8980

JOB |

Energies

Energy Value Units
SCF Done: -1147.17405583 Eh

Energy Value Units
HF -1147.1740558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2344 -0.5237 -0.5672 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0441 -82.7564 -104.7897 0.0966 3.5407 0.8980

JOB |

Energies

Energy Value Units
SCF Done: -1147.17405583 Eh

Energy Value Units
HF -1147.1740558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2344 -0.5237 -0.5672 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0441 -82.7564 -104.7897 0.0966 3.5407 0.8980

JOB |

Energies

Energy Value Units
SCF Done: -1147.21774813 Eh

Energy Value Units
HF -1147.2177481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1723 -0.5086 -0.5364 1.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0818 -82.6142 -103.5303 0.1385 3.2093 0.8499

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