GENERAL INFO

Title: 000050421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32870
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: -648.551909103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7268 1.9219 -2.2695 3.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4063 -73.7516 -88.0431 1.5754 -4.9982 2.2121

JOB |

Energies

Energy Value Units
SCF Done: -648.551926497 Eh
Zero-point correction 0.228482 Eh
Thermal correction to Energy 0.243088 Eh
Thermal correction to Enthalpy 0.244032 Eh
Thermal correction to Gibbs Free Energy 0.183379 Eh
Sum of electronic and zero-point Energies -648.323445 Eh
Sum of electronic and thermal Energies -648.308838 Eh
Sum of electronic and thermal Enthalpies -648.307894 Eh
Sum of electronic and thermal Free Energies -648.368547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7415 -1.7174 -2.4237 3.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1121 -73.5075 -88.4148 0.7955 4.6153 -0.9998

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