GENERAL INFO

Title: 000111406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -535.347826531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6138 0.1276 0.0289 2.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2998 -69.5219 -70.6825 -10.8141 2.2876 2.3136

JOB |

Energies

Energy Value Units
SCF Done: -535.347825686 Eh
Zero-point correction 0.218010 Eh
Thermal correction to Energy 0.229657 Eh
Thermal correction to Enthalpy 0.230601 Eh
Thermal correction to Gibbs Free Energy 0.179287 Eh
Sum of electronic and zero-point Energies -535.129816 Eh
Sum of electronic and thermal Energies -535.118169 Eh
Sum of electronic and thermal Enthalpies -535.117225 Eh
Sum of electronic and thermal Free Energies -535.168539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6145 0.1148 0.0252 2.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0445 -69.6952 -70.6011 -10.9300 2.0695 2.3177

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