GENERAL INFO

Title: 000152647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -611.451179534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7189 -1.5168 -0.1441 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2356 -76.5505 -86.7017 24.3483 1.9117 -0.2892

JOB |

Energies

Energy Value Units
SCF Done: -611.451170574 Eh
Zero-point correction 0.227711 Eh
Thermal correction to Energy 0.241838 Eh
Thermal correction to Enthalpy 0.242782 Eh
Thermal correction to Gibbs Free Energy 0.185422 Eh
Sum of electronic and zero-point Energies -611.223459 Eh
Sum of electronic and thermal Energies -611.209333 Eh
Sum of electronic and thermal Enthalpies -611.208388 Eh
Sum of electronic and thermal Free Energies -611.265749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6662 1.5809 0.0002 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9312 -78.3028 -86.6195 25.4627 -0.0889 0.1336

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