GENERAL INFO

Title: 000108444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 1
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: -540.140817383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 -0.7093 -0.0820 1.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8752 -75.6637 -78.9620 3.9378 -2.8545 4.4265

JOB |

Energies

Energy Value Units
SCF Done: -540.140822036 Eh
Zero-point correction 0.226767 Eh
Thermal correction to Energy 0.238047 Eh
Thermal correction to Enthalpy 0.238991 Eh
Thermal correction to Gibbs Free Energy 0.188759 Eh
Sum of electronic and zero-point Energies -539.914055 Eh
Sum of electronic and thermal Energies -539.902775 Eh
Sum of electronic and thermal Enthalpies -539.901831 Eh
Sum of electronic and thermal Free Energies -539.952063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 0.7203 0.0448 1.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9816 -75.3762 -79.3458 -3.7937 2.8503 4.3503

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