GENERAL INFO

Title: 000243782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2O
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: -538.962977487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2302 1.5114 0.1237 5.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3492 -71.3801 -74.4545 -6.3448 1.3080 -1.2135

JOB |

Energies

Energy Value Units
SCF Done: -538.963017365 Eh
Zero-point correction 0.284354 Eh
Thermal correction to Energy 0.299716 Eh
Thermal correction to Enthalpy 0.300660 Eh
Thermal correction to Gibbs Free Energy 0.240477 Eh
Sum of electronic and zero-point Energies -538.678663 Eh
Sum of electronic and thermal Energies -538.663302 Eh
Sum of electronic and thermal Enthalpies -538.662358 Eh
Sum of electronic and thermal Free Energies -538.722541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1663 1.7182 -0.0974 5.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6408 -71.9339 -74.7785 7.8143 1.2684 0.4376

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