GENERAL INFO

Title: 000168997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.663254152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2829 1.7418 -0.7967 3.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2826 -80.3410 -74.3547 5.0705 1.2272 -0.9893

JOB |

Energies

Energy Value Units
SCF Done: -594.663176166 Eh
Zero-point correction 0.245727 Eh
Thermal correction to Energy 0.260643 Eh
Thermal correction to Enthalpy 0.261587 Eh
Thermal correction to Gibbs Free Energy 0.204319 Eh
Sum of electronic and zero-point Energies -594.417449 Eh
Sum of electronic and thermal Energies -594.402534 Eh
Sum of electronic and thermal Enthalpies -594.401589 Eh
Sum of electronic and thermal Free Energies -594.458857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5470 -1.1224 -0.7792 3.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6612 -82.1131 -74.3234 3.9754 -0.9178 1.4197

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