GENERAL INFO

Title: 000090874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -575.787707838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8279 1.2069 -1.0013 3.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2910 -75.4021 -87.5210 3.8708 -8.4399 -2.8468

JOB |

Energies

Energy Value Units
SCF Done: -575.787677845 Eh
Zero-point correction 0.265336 Eh
Thermal correction to Energy 0.280126 Eh
Thermal correction to Enthalpy 0.281071 Eh
Thermal correction to Gibbs Free Energy 0.226296 Eh
Sum of electronic and zero-point Energies -575.522342 Eh
Sum of electronic and thermal Energies -575.507551 Eh
Sum of electronic and thermal Enthalpies -575.506607 Eh
Sum of electronic and thermal Free Energies -575.561382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7203 1.2839 -1.1862 3.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4476 -75.7372 -88.5471 4.3858 -8.4759 -2.4163

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