GENERAL INFO

Title: 000043766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 2
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: -614.033421047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1924 2.4512 -1.5865 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7188 -106.3813 -79.2504 -5.7879 -3.4109 -1.6688

JOB |

Energies

Energy Value Units
SCF Done: -614.033389175 Eh
Zero-point correction 0.287035 Eh
Thermal correction to Energy 0.303843 Eh
Thermal correction to Enthalpy 0.304787 Eh
Thermal correction to Gibbs Free Energy 0.238977 Eh
Sum of electronic and zero-point Energies -613.746354 Eh
Sum of electronic and thermal Energies -613.729546 Eh
Sum of electronic and thermal Enthalpies -613.728602 Eh
Sum of electronic and thermal Free Energies -613.794412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4578 -1.8073 2.0065 3.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1357 -106.0109 -80.3281 4.6007 2.2111 6.1628

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