GENERAL INFO

Title: 000159882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 3
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: -1140.93950901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6105 -1.4370 4.6062 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9015 -135.1349 -159.4886 9.3829 -6.1418 1.3152

JOB |

Energies

Energy Value Units
SCF Done: -1140.93952056 Eh
Zero-point correction 0.353998 Eh
Thermal correction to Energy 0.376762 Eh
Thermal correction to Enthalpy 0.377706 Eh
Thermal correction to Gibbs Free Energy 0.300306 Eh
Sum of electronic and zero-point Energies -1140.585522 Eh
Sum of electronic and thermal Energies -1140.562759 Eh
Sum of electronic and thermal Enthalpies -1140.561815 Eh
Sum of electronic and thermal Free Energies -1140.639215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 2.3089 -4.4002 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0017 -139.4876 -158.9205 -7.3355 3.0296 4.5035

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