GENERAL INFO

Title: 000108870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85703
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: -647.417196192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1435 3.4708 0.1903 3.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3275 -85.7866 -84.8356 -3.1511 -4.9816 -0.9586

JOB |

Energies

Energy Value Units
SCF Done: -647.417184912 Eh
Zero-point correction 0.205627 Eh
Thermal correction to Energy 0.219506 Eh
Thermal correction to Enthalpy 0.220450 Eh
Thermal correction to Gibbs Free Energy 0.164128 Eh
Sum of electronic and zero-point Energies -647.211558 Eh
Sum of electronic and thermal Energies -647.197679 Eh
Sum of electronic and thermal Enthalpies -647.196735 Eh
Sum of electronic and thermal Free Energies -647.253057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3277 -3.3945 -0.3246 3.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4089 -86.3282 -85.1446 -5.8534 0.6981 0.4437

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