GENERAL INFO

Title: 000093475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -555.359490971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2289 -3.2039 0.0866 3.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3878 -70.1893 -69.3130 -5.7621 -1.2871 1.4988

JOB |

Energies

Energy Value Units
SCF Done: -555.359481748 Eh
Zero-point correction 0.218434 Eh
Thermal correction to Energy 0.232000 Eh
Thermal correction to Enthalpy 0.232944 Eh
Thermal correction to Gibbs Free Energy 0.176860 Eh
Sum of electronic and zero-point Energies -555.141048 Eh
Sum of electronic and thermal Energies -555.127482 Eh
Sum of electronic and thermal Enthalpies -555.126537 Eh
Sum of electronic and thermal Free Energies -555.182622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0847 3.2950 0.1971 3.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3324 -70.6362 -69.3394 -6.1166 1.1517 -1.6109

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