GENERAL INFO

Title: 000202953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121007
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: -648.598514102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3167 -1.0666 -2.4011 5.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7915 -72.5645 -83.6287 12.9343 -2.6797 0.4159

JOB |

Energies

Energy Value Units
SCF Done: -648.598512001 Eh
Zero-point correction 0.229167 Eh
Thermal correction to Energy 0.243605 Eh
Thermal correction to Enthalpy 0.244549 Eh
Thermal correction to Gibbs Free Energy 0.185739 Eh
Sum of electronic and zero-point Energies -648.369345 Eh
Sum of electronic and thermal Energies -648.354907 Eh
Sum of electronic and thermal Enthalpies -648.353963 Eh
Sum of electronic and thermal Free Energies -648.412773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2951 -1.2150 -2.3695 5.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4693 -72.6786 -83.9179 12.8549 -3.1151 -0.4074

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