GENERAL INFO

Title: 000208425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122070
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: -611.529445637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1098 2.8065 -0.0919 3.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0790 -79.2126 -85.9408 -12.0370 0.7768 -0.7027

JOB |

Energies

Energy Value Units
SCF Done: -611.529452911 Eh
Zero-point correction 0.231995 Eh
Thermal correction to Energy 0.244905 Eh
Thermal correction to Enthalpy 0.245849 Eh
Thermal correction to Gibbs Free Energy 0.192553 Eh
Sum of electronic and zero-point Energies -611.297458 Eh
Sum of electronic and thermal Energies -611.284548 Eh
Sum of electronic and thermal Enthalpies -611.283603 Eh
Sum of electronic and thermal Free Energies -611.336900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9842 -2.8908 0.2046 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5644 -80.4000 -85.9956 -11.9100 0.6665 -0.2200

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