GENERAL INFO

Title: 000062375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44360
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: -499.918186651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 -1.9351 0.9407 2.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2587 -62.9163 -64.8048 1.1501 -3.3183 -3.7390

JOB |

Energies

Energy Value Units
SCF Done: -499.918184254 Eh
Zero-point correction 0.188889 Eh
Thermal correction to Energy 0.200195 Eh
Thermal correction to Enthalpy 0.201139 Eh
Thermal correction to Gibbs Free Energy 0.150943 Eh
Sum of electronic and zero-point Energies -499.729295 Eh
Sum of electronic and thermal Energies -499.717990 Eh
Sum of electronic and thermal Enthalpies -499.717046 Eh
Sum of electronic and thermal Free Energies -499.767241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1869 1.8096 1.1563 2.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2641 -63.8976 -63.9415 0.2845 3.3866 3.7192

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