GENERAL INFO

Title: 000216985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2
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: -802.711008613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4679 -1.2906 -0.0044 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2482 -96.7305 -125.2714 0.1469 3.0108 0.8297

JOB |

Energies

Energy Value Units
SCF Done: -802.711010593 Eh
Zero-point correction 0.268238 Eh
Thermal correction to Energy 0.283478 Eh
Thermal correction to Enthalpy 0.284422 Eh
Thermal correction to Gibbs Free Energy 0.224304 Eh
Sum of electronic and zero-point Energies -802.442772 Eh
Sum of electronic and thermal Energies -802.427533 Eh
Sum of electronic and thermal Enthalpies -802.426588 Eh
Sum of electronic and thermal Free Energies -802.486707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 1.2603 0.0337 2.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2779 -96.7261 -125.3160 0.2428 -2.9030 -0.1483

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