GENERAL INFO

Title: 000223672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3
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: -859.183590645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1755 2.7787 -3.6802 4.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3074 -123.1843 -118.9611 2.8502 0.8065 6.6169

JOB |

Energies

Energy Value Units
SCF Done: -859.183536423 Eh
Zero-point correction 0.306267 Eh
Thermal correction to Energy 0.323873 Eh
Thermal correction to Enthalpy 0.324817 Eh
Thermal correction to Gibbs Free Energy 0.255954 Eh
Sum of electronic and zero-point Energies -858.877269 Eh
Sum of electronic and thermal Energies -858.859664 Eh
Sum of electronic and thermal Enthalpies -858.858720 Eh
Sum of electronic and thermal Free Energies -858.927583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -2.7805 3.6831 4.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5119 -123.0428 -119.0715 -0.4545 -0.6005 6.7426

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