GENERAL INFO

Title: 000052683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33800
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: -611.490371784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2448 -2.4678 -2.7658 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2326 -88.5662 -80.6681 -7.0733 -7.8587 -0.7901

JOB |

Energies

Energy Value Units
SCF Done: -611.490385057 Eh
Zero-point correction 0.230068 Eh
Thermal correction to Energy 0.243773 Eh
Thermal correction to Enthalpy 0.244717 Eh
Thermal correction to Gibbs Free Energy 0.189995 Eh
Sum of electronic and zero-point Energies -611.260317 Eh
Sum of electronic and thermal Energies -611.246612 Eh
Sum of electronic and thermal Enthalpies -611.245668 Eh
Sum of electronic and thermal Free Energies -611.300390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2413 2.8958 2.3170 4.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1141 -89.1877 -80.0925 7.6132 7.0179 0.4692

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