GENERAL INFO

Title: 000154045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 O 2
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: -880.506610406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6059 -1.2194 0.5742 8.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0752 -104.2178 -124.3082 1.9049 -1.6643 0.0956

JOB |

Energies

Energy Value Units
SCF Done: -880.506595687 Eh
Zero-point correction 0.249172 Eh
Thermal correction to Energy 0.264877 Eh
Thermal correction to Enthalpy 0.265821 Eh
Thermal correction to Gibbs Free Energy 0.206335 Eh
Sum of electronic and zero-point Energies -880.257423 Eh
Sum of electronic and thermal Energies -880.241718 Eh
Sum of electronic and thermal Enthalpies -880.240774 Eh
Sum of electronic and thermal Free Energies -880.300261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6127 -1.2273 -0.4380 8.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8089 -104.3835 -124.2401 -2.3500 -1.3203 -0.8804

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