GENERAL INFO

Title: 000144031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1032.02229138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6628 0.9307 -1.7154 2.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4181 -136.9126 -149.1516 -2.2054 8.7099 6.7546

JOB |

Energies

Energy Value Units
SCF Done: -1032.02217655 Eh
Zero-point correction 0.317712 Eh
Thermal correction to Energy 0.337180 Eh
Thermal correction to Enthalpy 0.338124 Eh
Thermal correction to Gibbs Free Energy 0.270869 Eh
Sum of electronic and zero-point Energies -1031.704464 Eh
Sum of electronic and thermal Energies -1031.684996 Eh
Sum of electronic and thermal Enthalpies -1031.684052 Eh
Sum of electronic and thermal Free Energies -1031.751307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5599 0.8023 -1.8706 2.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5642 -135.9824 -151.0214 -1.2365 7.2191 5.8605

Report data Creative Commons License
This HTML file Creative Commons License