GENERAL INFO

Title: 000015981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 1
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: -726.841180668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2951 -0.3658 2.0789 2.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1556 -87.3808 -102.1082 -4.2370 3.7087 1.1935

JOB |

Energies

Energy Value Units
SCF Done: -726.841154031 Eh
Zero-point correction 0.270649 Eh
Thermal correction to Energy 0.286141 Eh
Thermal correction to Enthalpy 0.287085 Eh
Thermal correction to Gibbs Free Energy 0.225060 Eh
Sum of electronic and zero-point Energies -726.570505 Eh
Sum of electronic and thermal Energies -726.555013 Eh
Sum of electronic and thermal Enthalpies -726.554069 Eh
Sum of electronic and thermal Free Energies -726.616094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2648 -0.1715 2.1080 2.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8606 -87.4936 -102.4306 -4.2925 4.1012 0.0662

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