GENERAL INFO

Title: 000036339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -802.001094943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 -1.3468 -1.9222 2.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6886 -108.0555 -113.6253 -5.3405 -2.0214 -11.6026

JOB |

Energies

Energy Value Units
SCF Done: -802.001087194 Eh
Zero-point correction 0.273518 Eh
Thermal correction to Energy 0.290710 Eh
Thermal correction to Enthalpy 0.291654 Eh
Thermal correction to Gibbs Free Energy 0.225648 Eh
Sum of electronic and zero-point Energies -801.727569 Eh
Sum of electronic and thermal Energies -801.710377 Eh
Sum of electronic and thermal Enthalpies -801.709433 Eh
Sum of electronic and thermal Free Energies -801.775440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4052 -2.3607 0.0352 2.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2524 -123.2154 -99.0559 3.2721 2.7601 -1.3966

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