GENERAL INFO

Title: 000082952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -347.442021275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0594 -0.3735 1.2594 1.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0515 -44.6894 -51.0144 -1.5243 2.7503 0.6087

JOB |

Energies

Energy Value Units
SCF Done: -347.442012554 Eh
Zero-point correction 0.149935 Eh
Thermal correction to Energy 0.158265 Eh
Thermal correction to Enthalpy 0.159209 Eh
Thermal correction to Gibbs Free Energy 0.116508 Eh
Sum of electronic and zero-point Energies -347.292077 Eh
Sum of electronic and thermal Energies -347.283748 Eh
Sum of electronic and thermal Enthalpies -347.282803 Eh
Sum of electronic and thermal Free Energies -347.325504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0689 0.4349 1.2314 1.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3540 -44.7329 -51.0356 -1.5969 -2.3792 -0.8887

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