GENERAL INFO

Title: 000075715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47860
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: -499.940897628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 -1.0695 0.0282 1.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2770 -53.3636 -69.1194 -7.6070 0.5755 -1.2754

JOB |

Energies

Energy Value Units
SCF Done: -499.940887064 Eh
Zero-point correction 0.188306 Eh
Thermal correction to Energy 0.199932 Eh
Thermal correction to Enthalpy 0.200876 Eh
Thermal correction to Gibbs Free Energy 0.150675 Eh
Sum of electronic and zero-point Energies -499.752582 Eh
Sum of electronic and thermal Energies -499.740955 Eh
Sum of electronic and thermal Enthalpies -499.740011 Eh
Sum of electronic and thermal Free Energies -499.790212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 -1.1170 0.0040 1.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3101 -54.0098 -69.2136 7.8847 0.0033 0.0137

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