GENERAL INFO

Title: 000150467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 N 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: -916.917153839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0788 -0.0001 -0.6377 0.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8378 -116.3452 -129.5784 0.0059 -2.0090 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -916.917155414 Eh
Zero-point correction 0.286379 Eh
Thermal correction to Energy 0.301899 Eh
Thermal correction to Enthalpy 0.302844 Eh
Thermal correction to Gibbs Free Energy 0.243701 Eh
Sum of electronic and zero-point Energies -916.630777 Eh
Sum of electronic and thermal Energies -916.615256 Eh
Sum of electronic and thermal Enthalpies -916.614312 Eh
Sum of electronic and thermal Free Energies -916.673455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 -0.0001 0.6371 0.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8109 -116.3451 -129.6042 -0.0045 -2.0060 -0.0021

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