GENERAL INFO

Title: 000080779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 2
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: -609.346548023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 -3.6913 -0.3380 4.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7620 -65.5457 -81.3748 14.7907 2.5539 1.5122

JOB |

Energies

Energy Value Units
SCF Done: -609.346537873 Eh
Zero-point correction 0.200416 Eh
Thermal correction to Energy 0.213861 Eh
Thermal correction to Enthalpy 0.214805 Eh
Thermal correction to Gibbs Free Energy 0.160142 Eh
Sum of electronic and zero-point Energies -609.146122 Eh
Sum of electronic and thermal Energies -609.132677 Eh
Sum of electronic and thermal Enthalpies -609.131733 Eh
Sum of electronic and thermal Free Energies -609.186395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9356 3.7332 -0.0299 4.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4765 -66.5324 -81.5545 -15.2708 -0.0396 -0.0666

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