GENERAL INFO

Title: 000207713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123385
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: -992.035123609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1401 -2.1763 -1.9121 2.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3195 -130.1039 -137.8678 -6.5787 1.3977 -4.0630

JOB |

Energies

Energy Value Units
SCF Done: -992.035025558 Eh
Zero-point correction 0.370114 Eh
Thermal correction to Energy 0.391063 Eh
Thermal correction to Enthalpy 0.392007 Eh
Thermal correction to Gibbs Free Energy 0.317829 Eh
Sum of electronic and zero-point Energies -991.664911 Eh
Sum of electronic and thermal Energies -991.643963 Eh
Sum of electronic and thermal Enthalpies -991.643019 Eh
Sum of electronic and thermal Free Energies -991.717197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2481 1.8781 -2.1957 2.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5330 -129.7172 -138.4260 -5.7355 -0.8153 2.4200

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