GENERAL INFO

Title: 000027761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 1
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: -937.982005193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2330 -1.6773 -0.8028 2.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1776 -127.8877 -129.8311 0.1264 -4.4863 10.5651

JOB |

Energies

Energy Value Units
SCF Done: -937.982018496 Eh
Zero-point correction 0.376409 Eh
Thermal correction to Energy 0.398351 Eh
Thermal correction to Enthalpy 0.399295 Eh
Thermal correction to Gibbs Free Energy 0.324417 Eh
Sum of electronic and zero-point Energies -937.605610 Eh
Sum of electronic and thermal Energies -937.583667 Eh
Sum of electronic and thermal Enthalpies -937.582723 Eh
Sum of electronic and thermal Free Energies -937.657601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2515 1.8255 -0.2065 2.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5942 -119.3451 -138.7097 1.6730 2.9580 4.6240

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