GENERAL INFO

Title: 000132269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.674489283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7880 -0.0724 -3.1697 3.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4811 -124.6295 -131.2405 -3.7107 17.1460 -5.8536

JOB |

Energies

Energy Value Units
SCF Done: -915.674457508 Eh
Zero-point correction 0.347868 Eh
Thermal correction to Energy 0.366266 Eh
Thermal correction to Enthalpy 0.367210 Eh
Thermal correction to Gibbs Free Energy 0.301366 Eh
Sum of electronic and zero-point Energies -915.326590 Eh
Sum of electronic and thermal Energies -915.308192 Eh
Sum of electronic and thermal Enthalpies -915.307247 Eh
Sum of electronic and thermal Free Energies -915.373092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8371 -0.0071 -3.1429 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1648 -124.3853 -132.2722 -4.1939 -16.5162 5.0813

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