GENERAL INFO

Title: 000259830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14
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: -807.575649694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0536 0.5319 -0.0001 0.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5950 -102.4270 -130.2897 -0.2301 0.0004 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -807.575656996 Eh
Zero-point correction 0.277635 Eh
Thermal correction to Energy 0.291255 Eh
Thermal correction to Enthalpy 0.292199 Eh
Thermal correction to Gibbs Free Energy 0.237875 Eh
Sum of electronic and zero-point Energies -807.298022 Eh
Sum of electronic and thermal Energies -807.284402 Eh
Sum of electronic and thermal Enthalpies -807.283458 Eh
Sum of electronic and thermal Free Energies -807.337782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0504 -0.5322 0.0001 0.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5929 -102.4405 -130.2896 0.2540 -0.0003 0.0011

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