GENERAL INFO

Title: 000009199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8209
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: -807.572908112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3772 0.7801 0.0001 0.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9202 -101.5080 -130.3490 -0.2675 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -807.572909783 Eh
Zero-point correction 0.277150 Eh
Thermal correction to Energy 0.291695 Eh
Thermal correction to Enthalpy 0.292639 Eh
Thermal correction to Gibbs Free Energy 0.235635 Eh
Sum of electronic and zero-point Energies -807.295760 Eh
Sum of electronic and thermal Energies -807.281215 Eh
Sum of electronic and thermal Enthalpies -807.280271 Eh
Sum of electronic and thermal Free Energies -807.337274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3818 0.7779 0.0001 0.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9198 -101.4977 -130.3490 -0.2415 0.0000 0.0010

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