GENERAL INFO

Title: 000154233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -990.867821725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6138 -1.8442 1.3428 7.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3532 -117.7798 -141.6225 13.9677 -2.8951 5.9965

JOB |

Energies

Energy Value Units
SCF Done: -990.867748804 Eh
Zero-point correction 0.349412 Eh
Thermal correction to Energy 0.370424 Eh
Thermal correction to Enthalpy 0.371368 Eh
Thermal correction to Gibbs Free Energy 0.295504 Eh
Sum of electronic and zero-point Energies -990.518336 Eh
Sum of electronic and thermal Energies -990.497325 Eh
Sum of electronic and thermal Enthalpies -990.496381 Eh
Sum of electronic and thermal Free Energies -990.572245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4120 -2.2439 1.7899 7.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1654 -119.3886 -142.6882 14.3853 -2.6759 4.3371

Report data Creative Commons License
This HTML file Creative Commons License