GENERAL INFO

Title: 000291013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3O
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: -933.125941887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7516 2.0189 0.0187 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0337 -123.2915 -117.6713 -14.2857 5.1671 -0.9480

JOB |

Energies

Energy Value Units
SCF Done: -933.125946676 Eh
Zero-point correction 0.285361 Eh
Thermal correction to Energy 0.303888 Eh
Thermal correction to Enthalpy 0.304832 Eh
Thermal correction to Gibbs Free Energy 0.236314 Eh
Sum of electronic and zero-point Energies -932.840585 Eh
Sum of electronic and thermal Energies -932.822059 Eh
Sum of electronic and thermal Enthalpies -932.821115 Eh
Sum of electronic and thermal Free Energies -932.889633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7897 -1.9658 -0.0118 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5901 -122.4624 -117.8263 14.3664 -4.8553 -0.9858

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