GENERAL INFO

Title: 000206450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H28N4
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: -1262.95515423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1002 2.2178 0.9901 3.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9090 -174.9889 -177.8365 -11.6831 -0.1268 6.7647

JOB |

Energies

Energy Value Units
SCF Done: -1262.95521035 Eh
Zero-point correction 0.489592 Eh
Thermal correction to Energy 0.515243 Eh
Thermal correction to Enthalpy 0.516187 Eh
Thermal correction to Gibbs Free Energy 0.430836 Eh
Sum of electronic and zero-point Energies -1262.465618 Eh
Sum of electronic and thermal Energies -1262.439968 Eh
Sum of electronic and thermal Enthalpies -1262.439024 Eh
Sum of electronic and thermal Free Energies -1262.524375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0382 2.3350 -0.9083 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9853 -173.9874 -178.5288 10.6471 0.9322 -6.6044

Report data Creative Commons License
This HTML file Creative Commons License