GENERAL INFO

Title: 000254640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.682900425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8377 0.8336 -0.0529 2.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6678 -98.7113 -120.8680 -16.3370 0.8198 -1.0407

JOB |

Energies

Energy Value Units
SCF Done: -764.682913812 Eh
Zero-point correction 0.261677 Eh
Thermal correction to Energy 0.277176 Eh
Thermal correction to Enthalpy 0.278120 Eh
Thermal correction to Gibbs Free Energy 0.217814 Eh
Sum of electronic and zero-point Energies -764.421237 Eh
Sum of electronic and thermal Energies -764.405738 Eh
Sum of electronic and thermal Enthalpies -764.404794 Eh
Sum of electronic and thermal Free Energies -764.465099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8318 0.8551 -0.0071 2.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9277 -98.8649 -120.9164 -16.2052 -0.0754 0.0188

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