GENERAL INFO

Title: 000153590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 28 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: -1338.12850560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8314 -0.1440 -0.7887 2.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5373 -150.9048 -189.1935 14.6304 -4.5550 3.3627

JOB |

Energies

Energy Value Units
SCF Done: -1338.12851880 Eh
Zero-point correction 0.489056 Eh
Thermal correction to Energy 0.516819 Eh
Thermal correction to Enthalpy 0.517763 Eh
Thermal correction to Gibbs Free Energy 0.429110 Eh
Sum of electronic and zero-point Energies -1337.639463 Eh
Sum of electronic and thermal Energies -1337.611700 Eh
Sum of electronic and thermal Enthalpies -1337.610756 Eh
Sum of electronic and thermal Free Energies -1337.699409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8271 0.3248 0.7476 2.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6566 -149.3443 -189.1484 -11.1375 4.6630 2.2779

Report data Creative Commons License
This HTML file Creative Commons License