GENERAL INFO

Title: 000033847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4
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: -878.795391022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3418 0.1935 -1.0589 1.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5128 -117.2920 -127.6752 1.6859 -3.5336 -2.9282

JOB |

Energies

Energy Value Units
SCF Done: -878.795309345 Eh
Zero-point correction 0.362578 Eh
Thermal correction to Energy 0.381860 Eh
Thermal correction to Enthalpy 0.382804 Eh
Thermal correction to Gibbs Free Energy 0.310244 Eh
Sum of electronic and zero-point Energies -878.432731 Eh
Sum of electronic and thermal Energies -878.413450 Eh
Sum of electronic and thermal Enthalpies -878.412505 Eh
Sum of electronic and thermal Free Energies -878.485065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4667 -0.3366 -0.9719 1.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8769 -116.4111 -127.2772 2.5733 5.2087 1.5946

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