GENERAL INFO

Title: 000178230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -974.792814053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9274 0.0767 -2.6645 5.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7586 -120.8902 -135.4783 -2.3656 -15.6443 -5.8459

JOB |

Energies

Energy Value Units
SCF Done: -974.792843785 Eh
Zero-point correction 0.358613 Eh
Thermal correction to Energy 0.379507 Eh
Thermal correction to Enthalpy 0.380451 Eh
Thermal correction to Gibbs Free Energy 0.306579 Eh
Sum of electronic and zero-point Energies -974.434231 Eh
Sum of electronic and thermal Energies -974.413337 Eh
Sum of electronic and thermal Enthalpies -974.412392 Eh
Sum of electronic and thermal Free Energies -974.486265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9290 -0.2197 -2.6538 5.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2351 -121.6141 -134.9180 -4.6262 -15.6071 -6.9359

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