GENERAL INFO

Title: 000107258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85258
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: -648.489663987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0103 1.0540 -0.6220 6.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1597 -79.4685 -83.9362 4.8055 5.4771 0.2901

JOB |

Energies

Energy Value Units
SCF Done: -648.489620884 Eh
Zero-point correction 0.227218 Eh
Thermal correction to Energy 0.241332 Eh
Thermal correction to Enthalpy 0.242276 Eh
Thermal correction to Gibbs Free Energy 0.184767 Eh
Sum of electronic and zero-point Energies -648.262403 Eh
Sum of electronic and thermal Energies -648.248289 Eh
Sum of electronic and thermal Enthalpies -648.247345 Eh
Sum of electronic and thermal Free Energies -648.304854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0001 -0.7804 -1.0063 6.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5665 -79.7857 -83.7874 6.2623 -4.1447 1.1707

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