GENERAL INFO

Title: 000097140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 18 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: -1189.51271579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.9179 0.0013 3.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6136 -159.4763 -173.5605 0.0125 -0.3515 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -1189.51272232 Eh
Zero-point correction 0.370357 Eh
Thermal correction to Energy 0.392793 Eh
Thermal correction to Enthalpy 0.393737 Eh
Thermal correction to Gibbs Free Energy 0.318013 Eh
Sum of electronic and zero-point Energies -1189.142365 Eh
Sum of electronic and thermal Energies -1189.119930 Eh
Sum of electronic and thermal Enthalpies -1189.118985 Eh
Sum of electronic and thermal Free Energies -1189.194710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 3.9179 0.0006 3.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7016 -159.3862 -173.4719 0.0067 -1.6614 -0.0171

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