GENERAL INFO

Title: 000000414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5089
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: -647.385798693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -0.6881 1.2458 1.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8550 -81.3653 -76.1925 -0.6574 -11.1417 3.2632

JOB |

Energies

Energy Value Units
SCF Done: -647.385813099 Eh
Zero-point correction 0.207689 Eh
Thermal correction to Energy 0.220291 Eh
Thermal correction to Enthalpy 0.221235 Eh
Thermal correction to Gibbs Free Energy 0.168312 Eh
Sum of electronic and zero-point Energies -647.178124 Eh
Sum of electronic and thermal Energies -647.165522 Eh
Sum of electronic and thermal Enthalpies -647.164578 Eh
Sum of electronic and thermal Free Energies -647.217501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0780 -0.3661 1.3729 1.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4500 -79.0710 -78.7554 -1.9340 -10.9303 4.7817

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