GENERAL INFO

Title: 000050406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32888
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: -555.479405461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1363 -3.3036 2.2302 3.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4258 -70.0081 -68.0808 -7.8197 6.0406 0.7290

JOB |

Energies

Energy Value Units
SCF Done: -555.479402936 Eh
Zero-point correction 0.220026 Eh
Thermal correction to Energy 0.234006 Eh
Thermal correction to Enthalpy 0.234950 Eh
Thermal correction to Gibbs Free Energy 0.176719 Eh
Sum of electronic and zero-point Energies -555.259377 Eh
Sum of electronic and thermal Energies -555.245397 Eh
Sum of electronic and thermal Enthalpies -555.244453 Eh
Sum of electronic and thermal Free Energies -555.302684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1995 -3.2470 2.3074 3.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7428 -69.5897 -68.3139 -8.4252 6.1172 0.7505

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