GENERAL INFO

Title: 000067010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 18 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: -1455.02884752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -5.1224 5.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5241 -203.8739 -196.0388 -28.8038 0.0011 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1455.02881709 Eh
Zero-point correction 0.407809 Eh
Thermal correction to Energy 0.432892 Eh
Thermal correction to Enthalpy 0.433837 Eh
Thermal correction to Gibbs Free Energy 0.352316 Eh
Sum of electronic and zero-point Energies -1454.621008 Eh
Sum of electronic and thermal Energies -1454.595925 Eh
Sum of electronic and thermal Enthalpies -1454.594981 Eh
Sum of electronic and thermal Free Energies -1454.676501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.1223 -0.0002 5.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8572 -195.7338 -204.5416 -0.0003 28.9192 -0.0007

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