GENERAL INFO

Title: 000072856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45427
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: -540.121360197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2568 -0.2219 0.1476 2.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6290 -72.7698 -78.3488 -5.1000 -0.2266 -0.6892

JOB |

Energies

Energy Value Units
SCF Done: -540.121346811 Eh
Zero-point correction 0.222711 Eh
Thermal correction to Energy 0.235759 Eh
Thermal correction to Enthalpy 0.236703 Eh
Thermal correction to Gibbs Free Energy 0.182351 Eh
Sum of electronic and zero-point Energies -539.898636 Eh
Sum of electronic and thermal Energies -539.885588 Eh
Sum of electronic and thermal Enthalpies -539.884644 Eh
Sum of electronic and thermal Free Energies -539.938995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2426 0.3619 0.0505 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0827 -73.2486 -78.4517 -4.9173 0.3952 0.4929

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