GENERAL INFO

Title: 000296727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2
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: -805.094172206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9339 0.0000 0.0001 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0205 -115.2241 -115.0080 -0.0009 0.0005 2.9903

JOB |

Energies

Energy Value Units
SCF Done: -805.094179494 Eh
Zero-point correction 0.310002 Eh
Thermal correction to Energy 0.327451 Eh
Thermal correction to Enthalpy 0.328395 Eh
Thermal correction to Gibbs Free Energy 0.264327 Eh
Sum of electronic and zero-point Energies -804.784178 Eh
Sum of electronic and thermal Energies -804.766729 Eh
Sum of electronic and thermal Enthalpies -804.765785 Eh
Sum of electronic and thermal Free Energies -804.829853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9337 0.0000 0.0000 0.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8176 -115.0380 -115.1936 -0.0002 0.0000 -2.9915

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