GENERAL INFO

Title: 000061409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44842
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: -461.864455061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6182 -1.4708 0.7465 1.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8645 -64.1211 -59.2979 -0.5234 -2.1283 1.9545

JOB |

Energies

Energy Value Units
SCF Done: -461.864463246 Eh
Zero-point correction 0.180441 Eh
Thermal correction to Energy 0.192464 Eh
Thermal correction to Enthalpy 0.193408 Eh
Thermal correction to Gibbs Free Energy 0.141369 Eh
Sum of electronic and zero-point Energies -461.684023 Eh
Sum of electronic and thermal Energies -461.671999 Eh
Sum of electronic and thermal Enthalpies -461.671055 Eh
Sum of electronic and thermal Free Energies -461.723094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6838 1.6123 0.1886 1.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7753 -64.4263 -59.2271 -1.4884 1.3257 -1.6946

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