GENERAL INFO

Title: DIPEAH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320150
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C9H22N
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -410.116888671 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1454 -0.5617 -1.0308 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8815 -54.1523 -58.4597 -0.0889 0.1486 0.8239

JOB |

Energies

Energy Value Units
SCF Done: -410.116888671 Eh

Energy Value Units
HF -410.1168887 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1454 -0.5617 -1.0308 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8815 -54.1523 -58.4597 -0.0889 0.1486 0.8239

JOB |

Energies

Energy Value Units
SCF Done: -410.116888671 Eh
Zero-point correction 0.302074 Eh
Thermal correction to Energy 0.315043 Eh
Thermal correction to Enthalpy 0.315987 Eh
Thermal correction to Gibbs Free Energy 0.264932 Eh
Sum of electronic and zero-point Energies -409.814815 Eh
Sum of electronic and thermal Energies -409.801846 Eh
Sum of electronic and thermal Enthalpies -409.800902 Eh
Sum of electronic and thermal Free Energies -409.851957 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1454 -0.5617 -1.0308 1.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8815 -54.1523 -58.4597 -0.0889 0.1486 0.8239

JOB |

Energies

Energy Value Units
SCF Done: -410.116888671 Eh

Energy Value Units
HF -410.1168887 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -410.116888671 Eh

Energy Value Units
HF -410.1168887 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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