GENERAL INFO

Title: 000044366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -960.012780197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1500 -0.0513 1.5760 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1104 -119.0969 -146.3447 -0.3855 -1.8037 2.1995

JOB |

Energies

Energy Value Units
SCF Done: -960.012775999 Eh
Zero-point correction 0.314799 Eh
Thermal correction to Energy 0.332699 Eh
Thermal correction to Enthalpy 0.333643 Eh
Thermal correction to Gibbs Free Energy 0.269286 Eh
Sum of electronic and zero-point Energies -959.697977 Eh
Sum of electronic and thermal Energies -959.680077 Eh
Sum of electronic and thermal Enthalpies -959.679133 Eh
Sum of electronic and thermal Free Energies -959.743490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1459 -0.0378 1.5768 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0857 -119.0684 -146.4422 -0.4055 -1.7089 1.8689

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