GENERAL INFO

Title: 000144687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79859
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: -499.947745051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5955 4.4141 -1.7131 4.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0544 -68.8062 -61.9215 0.4753 -0.5603 3.7213

JOB |

Energies

Energy Value Units
SCF Done: -499.947718180 Eh
Zero-point correction 0.192950 Eh
Thermal correction to Energy 0.202504 Eh
Thermal correction to Enthalpy 0.203449 Eh
Thermal correction to Gibbs Free Energy 0.157598 Eh
Sum of electronic and zero-point Energies -499.754768 Eh
Sum of electronic and thermal Energies -499.745214 Eh
Sum of electronic and thermal Enthalpies -499.744270 Eh
Sum of electronic and thermal Free Energies -499.790120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1714 -4.3624 -1.5406 4.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7557 -69.6594 -61.5529 1.7180 -0.2524 -3.3680

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