GENERAL INFO

Title: 000150236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 2
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: -1066.01523861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9546 -2.7836 -0.1473 10.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7650 -132.1187 -144.6772 -10.6895 -9.1210 6.7729

JOB |

Energies

Energy Value Units
SCF Done: -1066.01521827 Eh
Zero-point correction 0.354200 Eh
Thermal correction to Energy 0.375569 Eh
Thermal correction to Enthalpy 0.376514 Eh
Thermal correction to Gibbs Free Energy 0.302419 Eh
Sum of electronic and zero-point Energies -1065.661018 Eh
Sum of electronic and thermal Energies -1065.639649 Eh
Sum of electronic and thermal Enthalpies -1065.638705 Eh
Sum of electronic and thermal Free Energies -1065.712799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6062 3.4170 -1.7047 10.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0774 -130.3621 -145.5372 10.6033 9.4486 1.7005

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