GENERAL INFO

Title: 000087967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.544693582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3781 3.0658 0.0003 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6799 -69.9728 -123.7519 -7.0140 -0.0062 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -912.544683238 Eh
Zero-point correction 0.293476 Eh
Thermal correction to Energy 0.310542 Eh
Thermal correction to Enthalpy 0.311486 Eh
Thermal correction to Gibbs Free Energy 0.248632 Eh
Sum of electronic and zero-point Energies -912.251207 Eh
Sum of electronic and thermal Energies -912.234142 Eh
Sum of electronic and thermal Enthalpies -912.233197 Eh
Sum of electronic and thermal Free Energies -912.296051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9257 -3.0658 -0.0001 4.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1346 -69.1125 -123.7498 7.4675 0.0059 0.0029

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