GENERAL INFO

Title: 000014619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9186
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: -726.787398647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 -3.6762 1.7247 4.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1438 -102.2359 -102.6498 -0.0519 -5.1176 -1.2231

JOB |

Energies

Energy Value Units
SCF Done: -726.787415512 Eh
Zero-point correction 0.270711 Eh
Thermal correction to Energy 0.285637 Eh
Thermal correction to Enthalpy 0.286581 Eh
Thermal correction to Gibbs Free Energy 0.225870 Eh
Sum of electronic and zero-point Energies -726.516704 Eh
Sum of electronic and thermal Energies -726.501779 Eh
Sum of electronic and thermal Enthalpies -726.500834 Eh
Sum of electronic and thermal Free Energies -726.561545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1652 3.6493 1.7743 4.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1351 -102.3438 -102.7344 -1.2866 4.6863 1.0361

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