GENERAL INFO

Title: 000128962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -990.870700365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0740 0.6771 3.1405 8.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7937 -119.2580 -144.0892 19.2350 5.9147 2.0030

JOB |

Energies

Energy Value Units
SCF Done: -990.870673902 Eh
Zero-point correction 0.349011 Eh
Thermal correction to Energy 0.370097 Eh
Thermal correction to Enthalpy 0.371041 Eh
Thermal correction to Gibbs Free Energy 0.297443 Eh
Sum of electronic and zero-point Energies -990.521663 Eh
Sum of electronic and thermal Energies -990.500577 Eh
Sum of electronic and thermal Enthalpies -990.499632 Eh
Sum of electronic and thermal Free Energies -990.573231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0299 2.6985 1.9369 8.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7916 -124.1082 -142.5316 15.7678 0.4750 -4.7055

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