GENERAL INFO

Title: 000067115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41502
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: -573.360167988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7108 -0.2109 -0.3675 9.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7281 -70.7863 -79.2380 1.8217 1.1915 2.7331

JOB |

Energies

Energy Value Units
SCF Done: -573.360161783 Eh
Zero-point correction 0.223127 Eh
Thermal correction to Energy 0.236311 Eh
Thermal correction to Enthalpy 0.237255 Eh
Thermal correction to Gibbs Free Energy 0.183265 Eh
Sum of electronic and zero-point Energies -573.137035 Eh
Sum of electronic and thermal Energies -573.123851 Eh
Sum of electronic and thermal Enthalpies -573.122906 Eh
Sum of electronic and thermal Free Energies -573.176897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7196 0.0762 -0.0295 9.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2338 -70.6463 -79.2419 0.6883 0.2992 2.7083

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