GENERAL INFO

Title: 000188807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1035.19690700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2974 1.3810 0.6834 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6281 -124.1879 -151.9675 8.5610 5.6055 -5.8321

JOB |

Energies

Energy Value Units
SCF Done: -1035.19699145 Eh
Zero-point correction 0.319410 Eh
Thermal correction to Energy 0.338635 Eh
Thermal correction to Enthalpy 0.339579 Eh
Thermal correction to Gibbs Free Energy 0.270775 Eh
Sum of electronic and zero-point Energies -1034.877581 Eh
Sum of electronic and thermal Energies -1034.858356 Eh
Sum of electronic and thermal Enthalpies -1034.857412 Eh
Sum of electronic and thermal Free Energies -1034.926217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3492 -1.3317 -0.7533 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1406 -124.2141 -152.4153 -7.8036 -5.8274 -4.5642

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