GENERAL INFO

Title: 000112288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -540.115732765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9368 -1.5615 -2.2985 3.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9028 -77.9014 -76.8097 2.2432 -6.5660 -2.6634

JOB |

Energies

Energy Value Units
SCF Done: -540.115633317 Eh
Zero-point correction 0.305632 Eh
Thermal correction to Energy 0.322023 Eh
Thermal correction to Enthalpy 0.322967 Eh
Thermal correction to Gibbs Free Energy 0.260194 Eh
Sum of electronic and zero-point Energies -539.810001 Eh
Sum of electronic and thermal Energies -539.793611 Eh
Sum of electronic and thermal Enthalpies -539.792666 Eh
Sum of electronic and thermal Free Energies -539.855439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9176 2.0357 -1.9107 3.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0576 -79.0264 -75.7093 0.6852 6.8171 2.4218

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