GENERAL INFO

Title: 000187662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -803.134615889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2516 0.4617 -3.9659 7.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0351 -105.2211 -106.5926 -3.0199 -3.7015 -0.1773

JOB |

Energies

Energy Value Units
SCF Done: -803.134471850 Eh
Zero-point correction 0.295353 Eh
Thermal correction to Energy 0.312678 Eh
Thermal correction to Enthalpy 0.313622 Eh
Thermal correction to Gibbs Free Energy 0.248118 Eh
Sum of electronic and zero-point Energies -802.839118 Eh
Sum of electronic and thermal Energies -802.821794 Eh
Sum of electronic and thermal Enthalpies -802.820850 Eh
Sum of electronic and thermal Free Energies -802.886354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3452 0.6279 -3.7907 7.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0630 -105.3261 -106.3285 -3.5885 1.8775 0.4271

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