GENERAL INFO

Title: 000081651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52856
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: -747.489907228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0310 1.4256 -0.0201 1.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4464 -95.7431 -117.3707 -0.7718 -0.1101 -0.2814

JOB |

Energies

Energy Value Units
SCF Done: -747.489879404 Eh
Zero-point correction 0.252219 Eh
Thermal correction to Energy 0.266199 Eh
Thermal correction to Enthalpy 0.267143 Eh
Thermal correction to Gibbs Free Energy 0.211627 Eh
Sum of electronic and zero-point Energies -747.237661 Eh
Sum of electronic and thermal Energies -747.223680 Eh
Sum of electronic and thermal Enthalpies -747.222736 Eh
Sum of electronic and thermal Free Energies -747.278253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0022 1.4462 -0.0025 1.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5469 -95.6905 -117.3740 0.6289 -0.0010 -0.0013

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