GENERAL INFO

Title: 000111485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 4
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: -786.379211403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0608 0.8426 -0.5398 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3480 -94.8365 -110.5924 -21.8388 -8.7977 0.1998

JOB |

Energies

Energy Value Units
SCF Done: -786.379154978 Eh
Zero-point correction 0.312699 Eh
Thermal correction to Energy 0.331541 Eh
Thermal correction to Enthalpy 0.332485 Eh
Thermal correction to Gibbs Free Energy 0.267845 Eh
Sum of electronic and zero-point Energies -786.066456 Eh
Sum of electronic and thermal Energies -786.047614 Eh
Sum of electronic and thermal Enthalpies -786.046670 Eh
Sum of electronic and thermal Free Energies -786.111310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0327 0.7165 -0.8079 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8080 -95.7618 -110.9253 -22.5057 -4.7648 -3.1706

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