GENERAL INFO

Title: 000132964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 1
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: -858.267127838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9814 -4.4189 3.3718 5.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7580 -108.3897 -117.3463 -3.1288 -19.9436 2.8077

JOB |

Energies

Energy Value Units
SCF Done: -858.267107497 Eh
Zero-point correction 0.302319 Eh
Thermal correction to Energy 0.318494 Eh
Thermal correction to Enthalpy 0.319438 Eh
Thermal correction to Gibbs Free Energy 0.257735 Eh
Sum of electronic and zero-point Energies -857.964789 Eh
Sum of electronic and thermal Energies -857.948613 Eh
Sum of electronic and thermal Enthalpies -857.947669 Eh
Sum of electronic and thermal Free Energies -858.009372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9824 4.3161 -3.5018 5.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2657 -108.6811 -117.9065 3.7039 19.7238 2.6132

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