GENERAL INFO

Title: 000026730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -634.337912673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9324 -0.3662 -1.7349 8.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5988 -71.3592 -68.9756 -6.4592 -1.1879 0.0701

JOB |

Energies

Energy Value Units
SCF Done: -634.337956569 Eh
Zero-point correction 0.289811 Eh
Thermal correction to Energy 0.305988 Eh
Thermal correction to Enthalpy 0.306933 Eh
Thermal correction to Gibbs Free Energy 0.245866 Eh
Sum of electronic and zero-point Energies -634.048146 Eh
Sum of electronic and thermal Energies -634.031968 Eh
Sum of electronic and thermal Enthalpies -634.031024 Eh
Sum of electronic and thermal Free Energies -634.092091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7070 1.2971 -0.5635 7.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1176 -70.4459 -70.3397 -2.9163 -2.8637 -1.1248

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