GENERAL INFO

Title: 000150239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1069.37530286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1200 1.8738 2.1140 8.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4968 -149.3887 -142.7312 -16.3951 -2.0039 7.3358

JOB |

Energies

Energy Value Units
SCF Done: -1069.37524556 Eh
Zero-point correction 0.404847 Eh
Thermal correction to Energy 0.427814 Eh
Thermal correction to Enthalpy 0.428758 Eh
Thermal correction to Gibbs Free Energy 0.351211 Eh
Sum of electronic and zero-point Energies -1068.970399 Eh
Sum of electronic and thermal Energies -1068.947431 Eh
Sum of electronic and thermal Enthalpies -1068.946487 Eh
Sum of electronic and thermal Free Energies -1069.024034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0155 2.5058 1.8417 8.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7452 -137.5949 -155.8432 12.1283 -0.6626 -3.6824

Report data Creative Commons License
This HTML file Creative Commons License