GENERAL INFO

Title: 000019035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13136
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: -747.489325407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1183 1.1527 0.0092 1.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7313 -95.1689 -117.3766 1.9888 -0.1624 0.1396

JOB |

Energies

Energy Value Units
SCF Done: -747.489333266 Eh
Zero-point correction 0.252135 Eh
Thermal correction to Energy 0.266192 Eh
Thermal correction to Enthalpy 0.267136 Eh
Thermal correction to Gibbs Free Energy 0.211165 Eh
Sum of electronic and zero-point Energies -747.237198 Eh
Sum of electronic and thermal Energies -747.223141 Eh
Sum of electronic and thermal Enthalpies -747.222197 Eh
Sum of electronic and thermal Free Energies -747.278168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1487 1.1492 0.0018 1.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6186 -95.1789 -117.3781 1.8159 -0.0075 -0.0039

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