GENERAL INFO

Title: 000122964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91683
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: -461.861842043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0420 1.2383 -0.5338 1.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6118 -64.1314 -59.6642 -2.3816 3.6303 2.3151

JOB |

Energies

Energy Value Units
SCF Done: -461.861843914 Eh
Zero-point correction 0.180380 Eh
Thermal correction to Energy 0.192531 Eh
Thermal correction to Enthalpy 0.193475 Eh
Thermal correction to Gibbs Free Energy 0.140708 Eh
Sum of electronic and zero-point Energies -461.681464 Eh
Sum of electronic and thermal Energies -461.669313 Eh
Sum of electronic and thermal Enthalpies -461.668369 Eh
Sum of electronic and thermal Free Energies -461.721136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0318 -1.2152 0.6025 1.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5157 -63.8745 -59.9874 2.0127 -3.7108 2.6064

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