GENERAL INFO

Title: 000095490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -572.211789896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3703 -2.6613 -1.5496 4.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5202 -75.9255 -72.6481 -13.3365 -3.8275 -3.2969

JOB |

Energies

Energy Value Units
SCF Done: -572.211801692 Eh
Zero-point correction 0.202906 Eh
Thermal correction to Energy 0.214377 Eh
Thermal correction to Enthalpy 0.215321 Eh
Thermal correction to Gibbs Free Energy 0.164719 Eh
Sum of electronic and zero-point Energies -572.008896 Eh
Sum of electronic and thermal Energies -571.997424 Eh
Sum of electronic and thermal Enthalpies -571.996480 Eh
Sum of electronic and thermal Free Energies -572.047082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3598 2.9966 -0.7587 4.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6894 -77.8543 -71.2098 -13.8508 -0.0772 1.8993

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