GENERAL INFO

Title: 000075381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -610.523686908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4674 -0.8456 0.3588 1.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3811 -75.9462 -80.5576 5.9731 13.4878 -2.4169

JOB |

Energies

Energy Value Units
SCF Done: -610.523689169 Eh
Zero-point correction 0.220789 Eh
Thermal correction to Energy 0.235382 Eh
Thermal correction to Enthalpy 0.236326 Eh
Thermal correction to Gibbs Free Energy 0.177411 Eh
Sum of electronic and zero-point Energies -610.302900 Eh
Sum of electronic and thermal Energies -610.288307 Eh
Sum of electronic and thermal Enthalpies -610.287363 Eh
Sum of electronic and thermal Free Energies -610.346278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5053 0.1220 -0.8888 1.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6182 -81.9604 -75.5575 -14.3948 -1.8343 -1.4298

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