GENERAL INFO

Title: 000119053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -726.868409173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5408 2.8175 -0.1053 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5719 -92.6164 -104.5063 9.6803 -0.1300 -0.6699

JOB |

Energies

Energy Value Units
SCF Done: -726.868403073 Eh
Zero-point correction 0.272191 Eh
Thermal correction to Energy 0.287168 Eh
Thermal correction to Enthalpy 0.288113 Eh
Thermal correction to Gibbs Free Energy 0.230791 Eh
Sum of electronic and zero-point Energies -726.596212 Eh
Sum of electronic and thermal Energies -726.581235 Eh
Sum of electronic and thermal Enthalpies -726.580291 Eh
Sum of electronic and thermal Free Energies -726.637612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5275 2.8211 0.0751 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4728 -92.8879 -104.5194 -9.6016 -0.0632 0.5431

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