GENERAL INFO

Title: 000236696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.627750630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9355 -0.4152 0.0004 3.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2805 -92.3116 -95.1603 8.5204 -0.0065 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -726.627754241 Eh
Zero-point correction 0.255425 Eh
Thermal correction to Energy 0.268870 Eh
Thermal correction to Enthalpy 0.269814 Eh
Thermal correction to Gibbs Free Energy 0.214373 Eh
Sum of electronic and zero-point Energies -726.372329 Eh
Sum of electronic and thermal Energies -726.358884 Eh
Sum of electronic and thermal Enthalpies -726.357940 Eh
Sum of electronic and thermal Free Energies -726.413381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9534 0.1867 -0.0005 3.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4553 -93.3494 -95.1595 8.9127 0.0066 0.0072

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