GENERAL INFO

Title: 000104490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109199
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: -1089.22803034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8168 -0.7174 -0.7697 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0054 -140.8490 -143.8667 11.9167 2.5211 1.0406

JOB |

Energies

Energy Value Units
SCF Done: -1089.22801200 Eh
Zero-point correction 0.392387 Eh
Thermal correction to Energy 0.415831 Eh
Thermal correction to Enthalpy 0.416776 Eh
Thermal correction to Gibbs Free Energy 0.335950 Eh
Sum of electronic and zero-point Energies -1088.835625 Eh
Sum of electronic and thermal Energies -1088.812181 Eh
Sum of electronic and thermal Enthalpies -1088.811236 Eh
Sum of electronic and thermal Free Energies -1088.892062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8482 0.7913 0.4896 3.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2806 -140.5136 -144.2016 -12.3230 -1.0413 0.1045

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