GENERAL INFO

Title: 000188146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -997.100655683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 1.5575 -1.8122 2.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1856 -110.0071 -145.4263 2.4498 5.1864 1.2976

JOB |

Energies

Energy Value Units
SCF Done: -997.100870906 Eh
Zero-point correction 0.313299 Eh
Thermal correction to Energy 0.331887 Eh
Thermal correction to Enthalpy 0.332831 Eh
Thermal correction to Gibbs Free Energy 0.267530 Eh
Sum of electronic and zero-point Energies -996.787572 Eh
Sum of electronic and thermal Energies -996.768984 Eh
Sum of electronic and thermal Enthalpies -996.768040 Eh
Sum of electronic and thermal Free Energies -996.833341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1088 1.6678 1.7194 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7134 -110.5245 -145.6711 -3.0866 5.3754 -3.0590

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