GENERAL INFO

Title: 000179014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3
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: -975.704025408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2338 -4.5551 -4.6483 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6627 -159.3889 -138.7333 -4.5086 1.2556 -8.5849

JOB |

Energies

Energy Value Units
SCF Done: -975.704024820 Eh
Zero-point correction 0.366212 Eh
Thermal correction to Energy 0.387712 Eh
Thermal correction to Enthalpy 0.388657 Eh
Thermal correction to Gibbs Free Energy 0.313549 Eh
Sum of electronic and zero-point Energies -975.337813 Eh
Sum of electronic and thermal Energies -975.316312 Eh
Sum of electronic and thermal Enthalpies -975.315368 Eh
Sum of electronic and thermal Free Energies -975.390476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3394 -4.6346 4.5623 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8565 -159.3405 -138.9158 5.1546 1.1798 8.3866

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