GENERAL INFO

Title: 000140632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.893291292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8529 -3.4343 0.0064 4.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3680 -60.9491 -59.9386 8.8262 -0.0142 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -461.893295584 Eh
Zero-point correction 0.181965 Eh
Thermal correction to Energy 0.192574 Eh
Thermal correction to Enthalpy 0.193519 Eh
Thermal correction to Gibbs Free Energy 0.146496 Eh
Sum of electronic and zero-point Energies -461.711330 Eh
Sum of electronic and thermal Energies -461.700721 Eh
Sum of electronic and thermal Enthalpies -461.699777 Eh
Sum of electronic and thermal Free Energies -461.746800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8713 3.4188 -0.0001 4.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0903 -60.8190 -59.9386 9.1606 -0.0010 0.0001

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