GENERAL INFO

Title: 000030217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -938.922160298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6428 1.8964 0.6307 5.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2053 -132.9053 -139.9368 6.9769 -7.1021 0.2616

JOB |

Energies

Energy Value Units
SCF Done: -938.922153082 Eh
Zero-point correction 0.385424 Eh
Thermal correction to Energy 0.405505 Eh
Thermal correction to Enthalpy 0.406449 Eh
Thermal correction to Gibbs Free Energy 0.335035 Eh
Sum of electronic and zero-point Energies -938.536729 Eh
Sum of electronic and thermal Energies -938.516648 Eh
Sum of electronic and thermal Enthalpies -938.515704 Eh
Sum of electronic and thermal Free Energies -938.587118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7145 -1.7227 -0.5997 5.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7650 -132.7209 -140.0013 -7.6995 7.0655 -0.1094

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