GENERAL INFO

Title: 000011395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -878.826591159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0026 -0.0004 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2699 -136.3169 -109.1511 0.0067 -0.2088 -0.1091

JOB |

Energies

Energy Value Units
SCF Done: -878.826618585 Eh
Zero-point correction 0.279107 Eh
Thermal correction to Energy 0.295473 Eh
Thermal correction to Enthalpy 0.296418 Eh
Thermal correction to Gibbs Free Energy 0.233255 Eh
Sum of electronic and zero-point Energies -878.547512 Eh
Sum of electronic and thermal Energies -878.531145 Eh
Sum of electronic and thermal Enthalpies -878.530201 Eh
Sum of electronic and thermal Free Energies -878.593364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0004 0.0026 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2974 -109.1230 -136.3171 0.7128 -0.0017 -0.0041

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