GENERAL INFO

Title: 000014684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3
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: -859.165057748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9996 -2.3603 -0.3333 3.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2584 -101.2512 -118.2296 5.9844 2.7801 3.4702

JOB |

Energies

Energy Value Units
SCF Done: -859.164974456 Eh
Zero-point correction 0.306930 Eh
Thermal correction to Energy 0.323550 Eh
Thermal correction to Enthalpy 0.324495 Eh
Thermal correction to Gibbs Free Energy 0.261421 Eh
Sum of electronic and zero-point Energies -858.858045 Eh
Sum of electronic and thermal Energies -858.841424 Eh
Sum of electronic and thermal Enthalpies -858.840480 Eh
Sum of electronic and thermal Free Energies -858.903553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9433 -2.3700 -0.5408 3.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6332 -122.6991 -117.5384 -9.3646 -4.0952 3.7805

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