GENERAL INFO

Title: 000086308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -647.357193869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7195 3.5124 -1.6756 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6348 -77.9265 -83.4411 10.4394 -4.2801 -2.1431

JOB |

Energies

Energy Value Units
SCF Done: -647.357199125 Eh
Zero-point correction 0.205967 Eh
Thermal correction to Energy 0.219240 Eh
Thermal correction to Enthalpy 0.220184 Eh
Thermal correction to Gibbs Free Energy 0.165096 Eh
Sum of electronic and zero-point Energies -647.151233 Eh
Sum of electronic and thermal Energies -647.137959 Eh
Sum of electronic and thermal Enthalpies -647.137015 Eh
Sum of electronic and thermal Free Energies -647.192103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7336 3.8853 -0.0091 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4867 -77.3485 -84.1007 -11.2974 0.0291 -0.0188

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