GENERAL INFO

Title: 000037868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25250
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: -648.558037262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5166 2.8377 -0.1837 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6236 -79.5254 -83.4626 -0.7016 -1.9895 -0.1359

JOB |

Energies

Energy Value Units
SCF Done: -648.558027470 Eh
Zero-point correction 0.228444 Eh
Thermal correction to Energy 0.242871 Eh
Thermal correction to Enthalpy 0.243815 Eh
Thermal correction to Gibbs Free Energy 0.184180 Eh
Sum of electronic and zero-point Energies -648.329583 Eh
Sum of electronic and thermal Energies -648.315156 Eh
Sum of electronic and thermal Enthalpies -648.314212 Eh
Sum of electronic and thermal Free Energies -648.373848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4584 -2.8239 0.4103 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8217 -79.7619 -83.4371 0.4662 1.8381 -0.4643

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