GENERAL INFO

Title: 000141707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73158
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: -609.242846112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0820 0.0678 -0.0933 9.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3194 -72.4336 -76.7558 -2.2269 -1.4950 -2.5435

JOB |

Energies

Energy Value Units
SCF Done: -609.242822658 Eh
Zero-point correction 0.199200 Eh
Thermal correction to Energy 0.212094 Eh
Thermal correction to Enthalpy 0.213038 Eh
Thermal correction to Gibbs Free Energy 0.159955 Eh
Sum of electronic and zero-point Energies -609.043622 Eh
Sum of electronic and thermal Energies -609.030728 Eh
Sum of electronic and thermal Enthalpies -609.029784 Eh
Sum of electronic and thermal Free Energies -609.082867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0798 -0.1517 0.1577 9.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3072 -71.2740 -77.7856 -1.6646 2.0194 0.4737

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