GENERAL INFO

Title: 000082452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52298
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: -499.943002440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1647 0.2957 -0.3667 1.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0532 -57.9312 -67.6980 14.2320 4.5353 -0.9427

JOB |

Energies

Energy Value Units
SCF Done: -499.943003049 Eh
Zero-point correction 0.189757 Eh
Thermal correction to Energy 0.200990 Eh
Thermal correction to Enthalpy 0.201935 Eh
Thermal correction to Gibbs Free Energy 0.151483 Eh
Sum of electronic and zero-point Energies -499.753246 Eh
Sum of electronic and thermal Energies -499.742013 Eh
Sum of electronic and thermal Enthalpies -499.741068 Eh
Sum of electronic and thermal Free Energies -499.791520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1668 -0.2780 0.3740 1.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4299 -58.2488 -67.6621 -14.5316 -4.2209 -1.1845

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