GENERAL INFO

Title: 000076861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1
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: -747.485831667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7592 2.1780 0.1133 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3055 -95.4161 -117.3572 1.0095 0.1608 0.2851

JOB |

Energies

Energy Value Units
SCF Done: -747.485821659 Eh
Zero-point correction 0.252358 Eh
Thermal correction to Energy 0.265542 Eh
Thermal correction to Enthalpy 0.266486 Eh
Thermal correction to Gibbs Free Energy 0.212810 Eh
Sum of electronic and zero-point Energies -747.233463 Eh
Sum of electronic and thermal Energies -747.220280 Eh
Sum of electronic and thermal Enthalpies -747.219336 Eh
Sum of electronic and thermal Free Energies -747.273012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7985 2.1640 0.1133 2.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3143 -95.6161 -117.3562 0.8100 0.1642 0.2814

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