GENERAL INFO

Title: 000064802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -654.340668658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9876 -3.1872 0.0453 3.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2300 -98.0483 -91.2257 1.4016 0.0565 0.1441

JOB |

Energies

Energy Value Units
SCF Done: -654.340668670 Eh
Zero-point correction 0.243207 Eh
Thermal correction to Energy 0.256166 Eh
Thermal correction to Enthalpy 0.257110 Eh
Thermal correction to Gibbs Free Energy 0.201752 Eh
Sum of electronic and zero-point Energies -654.097461 Eh
Sum of electronic and thermal Energies -654.084503 Eh
Sum of electronic and thermal Enthalpies -654.083559 Eh
Sum of electronic and thermal Free Energies -654.138917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9819 -3.1892 -0.0171 3.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2157 -97.9828 -91.2237 -1.4740 0.0681 -0.0826

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