GENERAL INFO

Title: 000080345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.937614701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7677 -2.4405 0.0065 3.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1359 -61.5537 -65.5660 0.1512 -0.1439 -0.1820

JOB |

Energies

Energy Value Units
SCF Done: -499.937600880 Eh
Zero-point correction 0.189488 Eh
Thermal correction to Energy 0.200766 Eh
Thermal correction to Enthalpy 0.201710 Eh
Thermal correction to Gibbs Free Energy 0.151601 Eh
Sum of electronic and zero-point Energies -499.748113 Eh
Sum of electronic and thermal Energies -499.736835 Eh
Sum of electronic and thermal Enthalpies -499.735891 Eh
Sum of electronic and thermal Free Energies -499.786000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8171 2.3287 0.5072 3.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4074 -61.7277 -65.4195 -0.1699 0.2227 0.7054

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