GENERAL INFO

Title: 000112269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88125
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: -555.449266861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5109 4.7412 -1.6189 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5157 -52.8282 -66.8657 -3.9525 3.9799 -0.4795

JOB |

Energies

Energy Value Units
SCF Done: -555.449260764 Eh
Zero-point correction 0.219853 Eh
Thermal correction to Energy 0.232866 Eh
Thermal correction to Enthalpy 0.233810 Eh
Thermal correction to Gibbs Free Energy 0.179722 Eh
Sum of electronic and zero-point Energies -555.229408 Eh
Sum of electronic and thermal Energies -555.216395 Eh
Sum of electronic and thermal Enthalpies -555.215450 Eh
Sum of electronic and thermal Free Energies -555.269539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1002 0.2064 1.1522 5.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5154 -76.6039 -66.7109 -11.0317 -1.6816 -2.8667

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