GENERAL INFO

Title: 000296846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.946657144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8331 1.6046 0.3697 1.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4826 -68.3841 -62.5807 -3.3032 0.4156 -0.6050

JOB |

Energies

Energy Value Units
SCF Done: -499.946639526 Eh
Zero-point correction 0.192517 Eh
Thermal correction to Energy 0.201914 Eh
Thermal correction to Enthalpy 0.202858 Eh
Thermal correction to Gibbs Free Energy 0.157320 Eh
Sum of electronic and zero-point Energies -499.754123 Eh
Sum of electronic and thermal Energies -499.744726 Eh
Sum of electronic and thermal Enthalpies -499.743782 Eh
Sum of electronic and thermal Free Energies -499.789319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8408 1.5392 -0.5733 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4364 -68.1980 -62.8862 3.3278 -0.0553 1.3837

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