GENERAL INFO

Title: 000028035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14
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: -807.585890250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2192 0.3753 0.0001 0.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1027 -102.4410 -130.1897 -0.5397 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -807.585905770 Eh
Zero-point correction 0.278439 Eh
Thermal correction to Energy 0.291924 Eh
Thermal correction to Enthalpy 0.292868 Eh
Thermal correction to Gibbs Free Energy 0.239364 Eh
Sum of electronic and zero-point Energies -807.307467 Eh
Sum of electronic and thermal Energies -807.293982 Eh
Sum of electronic and thermal Enthalpies -807.293037 Eh
Sum of electronic and thermal Free Energies -807.346541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2231 0.3731 -0.0001 0.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1025 -102.4872 -130.1900 0.5364 -0.0005 -0.0002

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