GENERAL INFO

Title: 000140186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -348.639598622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7480 0.7875 -0.9920 1.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8370 -50.9519 -45.7402 -1.9639 4.8643 3.6364

JOB |

Energies

Energy Value Units
SCF Done: -348.639604562 Eh
Zero-point correction 0.170584 Eh
Thermal correction to Energy 0.180638 Eh
Thermal correction to Enthalpy 0.181582 Eh
Thermal correction to Gibbs Free Energy 0.135112 Eh
Sum of electronic and zero-point Energies -348.469021 Eh
Sum of electronic and thermal Energies -348.458967 Eh
Sum of electronic and thermal Enthalpies -348.458023 Eh
Sum of electronic and thermal Free Energies -348.504493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7713 0.6865 -1.0476 1.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0195 -50.2098 -46.2429 -1.5068 4.9558 3.9146

Report data Creative Commons License
This HTML file Creative Commons License