GENERAL INFO

Title: 000164017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100739
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: -726.878405297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3953 0.2693 -0.4773 7.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1477 -86.3030 -104.3003 -0.3057 0.5836 0.4130

JOB |

Energies

Energy Value Units
SCF Done: -726.878333733 Eh
Zero-point correction 0.273897 Eh
Thermal correction to Energy 0.287995 Eh
Thermal correction to Enthalpy 0.288939 Eh
Thermal correction to Gibbs Free Energy 0.232507 Eh
Sum of electronic and zero-point Energies -726.604436 Eh
Sum of electronic and thermal Energies -726.590339 Eh
Sum of electronic and thermal Enthalpies -726.589395 Eh
Sum of electronic and thermal Free Energies -726.645826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3934 -0.2825 0.5069 7.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2288 -86.3694 -104.2303 -0.1175 -0.5229 -1.1619

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