GENERAL INFO

Title: 000062374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44363
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: -499.947807507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0471 0.3631 -0.3011 1.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1570 -57.7067 -63.8667 4.7782 2.1906 -0.7902

JOB |

Energies

Energy Value Units
SCF Done: -499.947828294 Eh
Zero-point correction 0.187555 Eh
Thermal correction to Energy 0.199116 Eh
Thermal correction to Enthalpy 0.200060 Eh
Thermal correction to Gibbs Free Energy 0.150765 Eh
Sum of electronic and zero-point Energies -499.760273 Eh
Sum of electronic and thermal Energies -499.748712 Eh
Sum of electronic and thermal Enthalpies -499.747768 Eh
Sum of electronic and thermal Free Energies -499.797063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9310 0.5950 0.3126 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7173 -61.2572 -63.8315 -10.6097 1.6830 1.0567

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