GENERAL INFO

Title: 000088037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -916.878684243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1286 -4.7723 1.6623 7.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0281 -115.3027 -132.2627 -6.3553 1.6469 -4.7657

JOB |

Energies

Energy Value Units
SCF Done: -916.878698159 Eh
Zero-point correction 0.367519 Eh
Thermal correction to Energy 0.386960 Eh
Thermal correction to Enthalpy 0.387904 Eh
Thermal correction to Gibbs Free Energy 0.319563 Eh
Sum of electronic and zero-point Energies -916.511179 Eh
Sum of electronic and thermal Energies -916.491739 Eh
Sum of electronic and thermal Enthalpies -916.490794 Eh
Sum of electronic and thermal Free Energies -916.559135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7590 -4.1379 -1.2484 7.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3301 -113.8633 -132.4091 6.0668 1.4257 4.6199

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