GENERAL INFO

Title: 000208870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 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: -519.497055243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0840 -3.2792 2.0121 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5459 -74.8970 -67.0503 -3.9242 3.1453 3.3001

JOB |

Energies

Energy Value Units
SCF Done: -519.497063356 Eh
Zero-point correction 0.243580 Eh
Thermal correction to Energy 0.257239 Eh
Thermal correction to Enthalpy 0.258183 Eh
Thermal correction to Gibbs Free Energy 0.201489 Eh
Sum of electronic and zero-point Energies -519.253484 Eh
Sum of electronic and thermal Energies -519.239825 Eh
Sum of electronic and thermal Enthalpies -519.238880 Eh
Sum of electronic and thermal Free Energies -519.295574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 -3.3194 1.9819 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4621 -75.2245 -66.9693 -4.0600 3.0785 3.3187

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