GENERAL INFO

Title: 000035525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24352
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: -535.369070276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6240 0.0002 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5872 -72.7160 -75.3926 0.0000 -0.0208 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -535.369070277 Eh
Zero-point correction 0.217322 Eh
Thermal correction to Energy 0.230461 Eh
Thermal correction to Enthalpy 0.231405 Eh
Thermal correction to Gibbs Free Energy 0.177534 Eh
Sum of electronic and zero-point Energies -535.151748 Eh
Sum of electronic and thermal Energies -535.138610 Eh
Sum of electronic and thermal Enthalpies -535.137666 Eh
Sum of electronic and thermal Free Energies -535.191536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6240 -0.0003 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5872 -73.2300 -75.3926 0.0000 0.0164 -0.0007

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