GENERAL INFO

Title: 000185686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 1
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: -573.407680061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7914 -0.2394 -2.7237 3.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2164 -76.0518 -77.5158 -3.7690 10.0054 -1.9088

JOB |

Energies

Energy Value Units
SCF Done: -573.407656068 Eh
Zero-point correction 0.225067 Eh
Thermal correction to Energy 0.237316 Eh
Thermal correction to Enthalpy 0.238260 Eh
Thermal correction to Gibbs Free Energy 0.186490 Eh
Sum of electronic and zero-point Energies -573.182589 Eh
Sum of electronic and thermal Energies -573.170340 Eh
Sum of electronic and thermal Enthalpies -573.169396 Eh
Sum of electronic and thermal Free Energies -573.221166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4090 2.8557 1.1454 3.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4048 -79.8159 -77.4340 -7.4514 -5.7352 -1.1976

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