GENERAL INFO

Title: 000088960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1146.90179074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6106 -1.6973 1.4435 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8918 -150.4566 -163.3131 7.4952 -2.5903 -8.8317

JOB |

Energies

Energy Value Units
SCF Done: -1146.90163996 Eh
Zero-point correction 0.457263 Eh
Thermal correction to Energy 0.480368 Eh
Thermal correction to Enthalpy 0.481312 Eh
Thermal correction to Gibbs Free Energy 0.401684 Eh
Sum of electronic and zero-point Energies -1146.444377 Eh
Sum of electronic and thermal Energies -1146.421272 Eh
Sum of electronic and thermal Enthalpies -1146.420328 Eh
Sum of electronic and thermal Free Energies -1146.499956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6546 2.1509 -0.3215 3.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1369 -146.3205 -167.6059 -7.3862 -2.4038 1.3198

Report data Creative Commons License
This HTML file Creative Commons License