GENERAL INFO

Title: 000164568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 1
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: -861.658995820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3977 1.6112 -0.0003 1.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9744 -108.0949 -135.6618 0.9563 -0.0010 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -861.658995454 Eh
Zero-point correction 0.271039 Eh
Thermal correction to Energy 0.285899 Eh
Thermal correction to Enthalpy 0.286843 Eh
Thermal correction to Gibbs Free Energy 0.229364 Eh
Sum of electronic and zero-point Energies -861.387956 Eh
Sum of electronic and thermal Energies -861.373096 Eh
Sum of electronic and thermal Enthalpies -861.372152 Eh
Sum of electronic and thermal Free Energies -861.429632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 1.6113 0.0003 1.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9773 -108.0813 -135.6618 -0.9595 -0.0009 -0.0017

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