GENERAL INFO

Title: 000017446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11698
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: -535.322400576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0811 0.7028 -1.6050 2.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1545 -68.5115 -73.9395 2.5965 -7.6077 -0.9079

JOB |

Energies

Energy Value Units
SCF Done: -535.322389098 Eh
Zero-point correction 0.218216 Eh
Thermal correction to Energy 0.231210 Eh
Thermal correction to Enthalpy 0.232154 Eh
Thermal correction to Gibbs Free Energy 0.177839 Eh
Sum of electronic and zero-point Energies -535.104173 Eh
Sum of electronic and thermal Energies -535.091179 Eh
Sum of electronic and thermal Enthalpies -535.090235 Eh
Sum of electronic and thermal Free Energies -535.144550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1510 -0.7553 1.4844 2.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4137 -68.6191 -74.6241 -2.7299 6.4697 0.1810

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