GENERAL INFO

Title: 000262660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18N2
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: -1185.68841630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1107 0.0005 0.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8399 -161.0752 -156.5428 0.0440 -1.1083 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1185.68837243 Eh
Zero-point correction 0.371059 Eh
Thermal correction to Energy 0.392906 Eh
Thermal correction to Enthalpy 0.393851 Eh
Thermal correction to Gibbs Free Energy 0.318752 Eh
Sum of electronic and zero-point Energies -1185.317314 Eh
Sum of electronic and thermal Energies -1185.295466 Eh
Sum of electronic and thermal Enthalpies -1185.294522 Eh
Sum of electronic and thermal Free Energies -1185.369621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 0.1106 0.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7042 -156.6797 -161.0750 2.2575 0.0046 0.0003

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