GENERAL INFO

Title: 000076977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -921.031453991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0434 0.6461 -0.4834 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8892 -113.4179 -132.6201 1.0623 -1.4074 -1.1753

JOB |

Energies

Energy Value Units
SCF Done: -921.031414659 Eh
Zero-point correction 0.301822 Eh
Thermal correction to Energy 0.319021 Eh
Thermal correction to Enthalpy 0.319965 Eh
Thermal correction to Gibbs Free Energy 0.255828 Eh
Sum of electronic and zero-point Energies -920.729592 Eh
Sum of electronic and thermal Energies -920.712394 Eh
Sum of electronic and thermal Enthalpies -920.711449 Eh
Sum of electronic and thermal Free Energies -920.775586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0187 0.7140 0.4915 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6324 -113.4630 -132.6329 -0.8668 -1.4351 1.1311

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