GENERAL INFO

Title: 000200490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -538.995378152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8771 1.8373 -3.5484 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5032 -68.3335 -76.6126 -10.9914 13.1407 -2.0448

JOB |

Energies

Energy Value Units
SCF Done: -538.995371402 Eh
Zero-point correction 0.284826 Eh
Thermal correction to Energy 0.300645 Eh
Thermal correction to Enthalpy 0.301589 Eh
Thermal correction to Gibbs Free Energy 0.237553 Eh
Sum of electronic and zero-point Energies -538.710545 Eh
Sum of electronic and thermal Energies -538.694726 Eh
Sum of electronic and thermal Enthalpies -538.693782 Eh
Sum of electronic and thermal Free Energies -538.757819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8297 2.3265 -3.2758 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4027 -68.1132 -77.4591 -13.0456 11.9136 -0.5140

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