GENERAL INFO

Title: 000091424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -778.315799099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 0.6259 1.2662 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9516 -111.0856 -119.4711 -2.1118 -5.9412 -0.1065

JOB |

Energies

Energy Value Units
SCF Done: -778.315798029 Eh
Zero-point correction 0.450260 Eh
Thermal correction to Energy 0.474232 Eh
Thermal correction to Enthalpy 0.475176 Eh
Thermal correction to Gibbs Free Energy 0.391168 Eh
Sum of electronic and zero-point Energies -777.865538 Eh
Sum of electronic and thermal Energies -777.841566 Eh
Sum of electronic and thermal Enthalpies -777.840622 Eh
Sum of electronic and thermal Free Energies -777.924630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4514 -0.6257 -1.2662 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8618 -111.1069 -119.4539 2.1731 6.0721 -0.1338

JOB |

Energies

Energy Value Units
SCF Done: -778.315798029 Eh
Zero-point correction 0.450260 Eh
Thermal correction to Energy 0.474232 Eh
Thermal correction to Enthalpy 0.475176 Eh
Thermal correction to Gibbs Free Energy 0.391168 Eh
Sum of electronic and zero-point Energies -777.865538 Eh
Sum of electronic and thermal Energies -777.841566 Eh
Sum of electronic and thermal Enthalpies -777.840622 Eh
Sum of electronic and thermal Free Energies -777.924630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4514 -0.6257 -1.2662 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8618 -111.1069 -119.4539 2.1731 6.0721 -0.1338

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