GENERAL INFO

Title: 000187145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 O 3
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: -955.679583871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9967 3.6185 -0.0521 3.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2903 -125.3599 -132.8364 4.8357 0.9582 -1.6237

JOB |

Energies

Energy Value Units
SCF Done: -955.679622538 Eh
Zero-point correction 0.253955 Eh
Thermal correction to Energy 0.270615 Eh
Thermal correction to Enthalpy 0.271560 Eh
Thermal correction to Gibbs Free Energy 0.208973 Eh
Sum of electronic and zero-point Energies -955.425667 Eh
Sum of electronic and thermal Energies -955.409007 Eh
Sum of electronic and thermal Enthalpies -955.408063 Eh
Sum of electronic and thermal Free Energies -955.470649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0738 -3.5964 -0.0525 3.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0418 -125.2759 -132.9452 -4.2912 -0.8078 -1.4777

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