GENERAL INFO

Title: 000053172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -648.577960902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8391 -1.6467 2.7455 3.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1139 -82.9077 -80.8525 8.3399 -8.5555 2.8192

JOB |

Energies

Energy Value Units
SCF Done: -648.577906502 Eh
Zero-point correction 0.228909 Eh
Thermal correction to Energy 0.243363 Eh
Thermal correction to Enthalpy 0.244307 Eh
Thermal correction to Gibbs Free Energy 0.184825 Eh
Sum of electronic and zero-point Energies -648.348997 Eh
Sum of electronic and thermal Energies -648.334543 Eh
Sum of electronic and thermal Enthalpies -648.333599 Eh
Sum of electronic and thermal Free Energies -648.393082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7785 1.8723 2.6383 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5329 -83.2048 -80.1725 8.0761 7.5875 -2.5203

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