GENERAL INFO

Title: 000024050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -802.663852675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 0.0002 0.0115 0.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5794 -106.1922 -119.6604 0.0010 -0.7463 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -802.663851995 Eh
Zero-point correction 0.264216 Eh
Thermal correction to Energy 0.278143 Eh
Thermal correction to Enthalpy 0.279087 Eh
Thermal correction to Gibbs Free Energy 0.221745 Eh
Sum of electronic and zero-point Energies -802.399636 Eh
Sum of electronic and thermal Energies -802.385709 Eh
Sum of electronic and thermal Enthalpies -802.384765 Eh
Sum of electronic and thermal Free Energies -802.442107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0963 -0.0002 0.0112 0.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5717 -106.1922 -119.6652 -0.0001 0.6489 0.0136

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