GENERAL INFO

Title: 000036179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -804.399069051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1162 -0.9716 -2.6178 2.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7302 -98.7974 -113.0389 -1.5224 2.0054 1.5079

JOB |

Energies

Energy Value Units
SCF Done: -804.399022420 Eh
Zero-point correction 0.318109 Eh
Thermal correction to Energy 0.336427 Eh
Thermal correction to Enthalpy 0.337372 Eh
Thermal correction to Gibbs Free Energy 0.269718 Eh
Sum of electronic and zero-point Energies -804.080913 Eh
Sum of electronic and thermal Energies -804.062595 Eh
Sum of electronic and thermal Enthalpies -804.061651 Eh
Sum of electronic and thermal Free Energies -804.129304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0585 1.4360 -2.3971 2.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6341 -98.6820 -113.0363 -1.3757 -1.9225 0.8884

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