GENERAL INFO

Title: 000040144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -764.935700481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 2.5041 2.7533 4.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6986 -108.5070 -106.8922 -4.3286 2.9368 2.4909

JOB |

Energies

Energy Value Units
SCF Done: -764.935691449 Eh
Zero-point correction 0.274627 Eh
Thermal correction to Energy 0.290993 Eh
Thermal correction to Enthalpy 0.291938 Eh
Thermal correction to Gibbs Free Energy 0.227762 Eh
Sum of electronic and zero-point Energies -764.661065 Eh
Sum of electronic and thermal Energies -764.644698 Eh
Sum of electronic and thermal Enthalpies -764.643754 Eh
Sum of electronic and thermal Free Energies -764.707929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5016 3.3093 0.0706 4.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8705 -105.2188 -110.9874 -4.0748 -0.2806 -0.1160

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