GENERAL INFO

Title: 000164719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100443
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: -609.335381714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3834 0.4659 -0.1069 4.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9014 -69.6360 -78.5948 8.5541 -0.7139 -0.1989

JOB |

Energies

Energy Value Units
SCF Done: -609.335395567 Eh
Zero-point correction 0.200033 Eh
Thermal correction to Energy 0.213243 Eh
Thermal correction to Enthalpy 0.214187 Eh
Thermal correction to Gibbs Free Energy 0.160218 Eh
Sum of electronic and zero-point Energies -609.135363 Eh
Sum of electronic and thermal Energies -609.122153 Eh
Sum of electronic and thermal Enthalpies -609.121208 Eh
Sum of electronic and thermal Free Energies -609.175178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3527 -0.7021 0.0220 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0899 -70.5586 -78.5795 -8.6845 -0.0778 0.0161

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