GENERAL INFO

Title: 000127572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 2
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: -763.937481196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4516 0.4674 2.0019 2.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4664 -97.8696 -96.8333 16.8912 3.6088 1.4452

JOB |

Energies

Energy Value Units
SCF Done: -763.937525190 Eh
Zero-point correction 0.270437 Eh
Thermal correction to Energy 0.285742 Eh
Thermal correction to Enthalpy 0.286687 Eh
Thermal correction to Gibbs Free Energy 0.227772 Eh
Sum of electronic and zero-point Energies -763.667088 Eh
Sum of electronic and thermal Energies -763.651783 Eh
Sum of electronic and thermal Enthalpies -763.650839 Eh
Sum of electronic and thermal Free Energies -763.709753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 0.8696 -1.9039 2.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1856 -93.5793 -97.0327 -15.7108 -0.4123 -2.7365

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