GENERAL INFO

Title: 000208785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 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: -992.031652300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1503 0.3015 -8.5051 8.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3794 -128.9654 -146.9577 -11.8113 7.8674 12.9888

JOB |

Energies

Energy Value Units
SCF Done: -992.031517721 Eh
Zero-point correction 0.375243 Eh
Thermal correction to Energy 0.394069 Eh
Thermal correction to Enthalpy 0.395013 Eh
Thermal correction to Gibbs Free Energy 0.327637 Eh
Sum of electronic and zero-point Energies -991.656275 Eh
Sum of electronic and thermal Energies -991.637449 Eh
Sum of electronic and thermal Enthalpies -991.636504 Eh
Sum of electronic and thermal Free Energies -991.703881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8037 1.2818 -8.2195 8.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2409 -131.1076 -138.9775 -14.5195 7.5795 8.5842

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