GENERAL INFO

Title: 000088605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1127.21796152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 0.5554 -1.3347 1.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6670 -142.6997 -151.4697 3.1988 9.3630 7.3194

JOB |

Energies

Energy Value Units
SCF Done: -1127.21788046 Eh
Zero-point correction 0.399445 Eh
Thermal correction to Energy 0.422801 Eh
Thermal correction to Enthalpy 0.423746 Eh
Thermal correction to Gibbs Free Energy 0.343243 Eh
Sum of electronic and zero-point Energies -1126.818435 Eh
Sum of electronic and thermal Energies -1126.795079 Eh
Sum of electronic and thermal Enthalpies -1126.794135 Eh
Sum of electronic and thermal Free Energies -1126.874638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5734 -0.4158 1.3723 1.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2268 -141.4280 -153.4767 -4.9472 -8.8864 5.8357

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