GENERAL INFO

Title: 000124600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90715
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: -803.219786612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5858 1.5176 2.5441 3.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7856 -126.3282 -102.0029 3.2846 1.1631 3.2212

JOB |

Energies

Energy Value Units
SCF Done: -803.219781909 Eh
Zero-point correction 0.297538 Eh
Thermal correction to Energy 0.314693 Eh
Thermal correction to Enthalpy 0.315637 Eh
Thermal correction to Gibbs Free Energy 0.251612 Eh
Sum of electronic and zero-point Energies -802.922244 Eh
Sum of electronic and thermal Energies -802.905089 Eh
Sum of electronic and thermal Enthalpies -802.904145 Eh
Sum of electronic and thermal Free Energies -802.968170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 -0.7962 -2.7878 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9025 -127.3239 -101.7721 -1.8425 -0.7401 -0.3417

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