GENERAL INFO

Title: 000018168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -744.998705666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4633 0.0177 0.0870 4.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0798 -96.3573 -113.1538 1.0083 1.1393 0.6921

JOB |

Energies

Energy Value Units
SCF Done: -744.998698547 Eh
Zero-point correction 0.285387 Eh
Thermal correction to Energy 0.302832 Eh
Thermal correction to Enthalpy 0.303776 Eh
Thermal correction to Gibbs Free Energy 0.237967 Eh
Sum of electronic and zero-point Energies -744.713312 Eh
Sum of electronic and thermal Energies -744.695867 Eh
Sum of electronic and thermal Enthalpies -744.694922 Eh
Sum of electronic and thermal Free Energies -744.760732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4631 0.1008 0.0037 4.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0040 -96.2789 -113.2029 1.7635 -0.0243 -0.0012

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