GENERAL INFO

Title: 000068634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 2
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: -1089.21760615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0819 -1.6153 -0.7808 3.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5772 -142.7498 -151.5690 0.0888 0.2352 -3.2251

JOB |

Energies

Energy Value Units
SCF Done: -1089.21757749 Eh
Zero-point correction 0.395891 Eh
Thermal correction to Energy 0.417654 Eh
Thermal correction to Enthalpy 0.418598 Eh
Thermal correction to Gibbs Free Energy 0.341718 Eh
Sum of electronic and zero-point Energies -1088.821686 Eh
Sum of electronic and thermal Energies -1088.799923 Eh
Sum of electronic and thermal Enthalpies -1088.798979 Eh
Sum of electronic and thermal Free Energies -1088.875859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0960 -1.5461 -0.8610 3.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3322 -142.4047 -151.9535 0.0327 0.1098 -2.6595

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