GENERAL INFO

Title: 000124215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1145.62333980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.4714 0.0000 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5558 -126.0357 -159.7572 0.0001 5.1373 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1145.62334007 Eh
Zero-point correction 0.428307 Eh
Thermal correction to Energy 0.455357 Eh
Thermal correction to Enthalpy 0.456301 Eh
Thermal correction to Gibbs Free Energy 0.366583 Eh
Sum of electronic and zero-point Energies -1145.195033 Eh
Sum of electronic and thermal Energies -1145.167983 Eh
Sum of electronic and thermal Enthalpies -1145.167039 Eh
Sum of electronic and thermal Free Energies -1145.256757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4714 0.0001 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5457 -125.4764 -159.7673 0.0002 5.1142 0.0000

Report data Creative Commons License
This HTML file Creative Commons License