GENERAL INFO

Title: 000095174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61197
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: -609.345709471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4616 -0.8083 -1.5975 2.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0011 -74.2262 -78.3685 -3.6440 -0.5728 0.3261

JOB |

Energies

Energy Value Units
SCF Done: -609.345728273 Eh
Zero-point correction 0.200786 Eh
Thermal correction to Energy 0.213997 Eh
Thermal correction to Enthalpy 0.214941 Eh
Thermal correction to Gibbs Free Energy 0.159963 Eh
Sum of electronic and zero-point Energies -609.144942 Eh
Sum of electronic and thermal Energies -609.131731 Eh
Sum of electronic and thermal Enthalpies -609.130787 Eh
Sum of electronic and thermal Free Energies -609.185766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 0.8005 1.6234 2.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7669 -74.4879 -78.4050 2.9676 1.2760 0.2183

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