GENERAL INFO

Title: 000114612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -308.150874257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2493 2.1212 -1.0759 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1571 -47.8269 -38.6060 -1.2405 0.4896 4.2087

JOB |

Energies

Energy Value Units
SCF Done: -308.150888092 Eh
Zero-point correction 0.120316 Eh
Thermal correction to Energy 0.127899 Eh
Thermal correction to Enthalpy 0.128843 Eh
Thermal correction to Gibbs Free Energy 0.088401 Eh
Sum of electronic and zero-point Energies -308.030572 Eh
Sum of electronic and thermal Energies -308.022989 Eh
Sum of electronic and thermal Enthalpies -308.022045 Eh
Sum of electronic and thermal Free Energies -308.062487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.7506 1.6296 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0146 -45.3417 -41.8390 -0.0065 -0.0040 6.3851

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