GENERAL INFO

Title: 000227280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.159153117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2294 2.8413 -0.0077 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8873 -75.8709 -81.7350 7.1820 -0.0014 0.1141

JOB |

Energies

Energy Value Units
SCF Done: -540.159158623 Eh
Zero-point correction 0.223754 Eh
Thermal correction to Energy 0.236882 Eh
Thermal correction to Enthalpy 0.237827 Eh
Thermal correction to Gibbs Free Energy 0.181848 Eh
Sum of electronic and zero-point Energies -539.935405 Eh
Sum of electronic and thermal Energies -539.922276 Eh
Sum of electronic and thermal Enthalpies -539.921332 Eh
Sum of electronic and thermal Free Energies -539.977311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2041 -2.8611 0.0082 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8276 -76.1705 -81.7351 6.5712 0.0023 0.0359

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