GENERAL INFO

Title: 000284138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O
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: -424.780576389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4744 1.7085 -2.1719 3.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0865 -58.8394 -61.3544 4.1990 -5.8597 1.8422

JOB |

Energies

Energy Value Units
SCF Done: -424.780610858 Eh
Zero-point correction 0.186620 Eh
Thermal correction to Energy 0.195375 Eh
Thermal correction to Enthalpy 0.196319 Eh
Thermal correction to Gibbs Free Energy 0.152718 Eh
Sum of electronic and zero-point Energies -424.593990 Eh
Sum of electronic and thermal Energies -424.585236 Eh
Sum of electronic and thermal Enthalpies -424.584292 Eh
Sum of electronic and thermal Free Energies -424.627893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4829 2.7552 -0.0019 3.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1310 -61.7676 -58.0425 -7.0638 0.0049 0.0045

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