GENERAL INFO

Title: 000228030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO6
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: -897.464861400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1168 0.7962 1.8163 4.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7486 -109.2003 -102.5834 3.6045 -16.6288 -0.7126

JOB |

Energies

Energy Value Units
SCF Done: -897.465019569 Eh
Zero-point correction 0.296528 Eh
Thermal correction to Energy 0.314988 Eh
Thermal correction to Enthalpy 0.315932 Eh
Thermal correction to Gibbs Free Energy 0.246677 Eh
Sum of electronic and zero-point Energies -897.168492 Eh
Sum of electronic and thermal Energies -897.150032 Eh
Sum of electronic and thermal Enthalpies -897.149087 Eh
Sum of electronic and thermal Free Energies -897.218343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2503 0.1662 -1.6703 4.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7765 -107.8505 -104.9461 -5.9569 -16.8963 2.4211

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