GENERAL INFO

Title: 000291245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -650.987806767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0010 0.0002 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0601 -99.5975 -84.3351 0.0031 -0.7369 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -650.987798822 Eh
Zero-point correction 0.268238 Eh
Thermal correction to Energy 0.285043 Eh
Thermal correction to Enthalpy 0.285987 Eh
Thermal correction to Gibbs Free Energy 0.223769 Eh
Sum of electronic and zero-point Energies -650.719561 Eh
Sum of electronic and thermal Energies -650.702756 Eh
Sum of electronic and thermal Enthalpies -650.701812 Eh
Sum of electronic and thermal Free Energies -650.764030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0010 0.0002 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1242 -99.5976 -84.2717 -0.0020 1.1752 -0.0041

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