GENERAL INFO

Title: 000213115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22NO4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.810750682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6296 -4.7283 1.9295 7.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9114 -63.0867 -93.5734 -5.5460 -0.8537 -0.0976

JOB |

Energies

Energy Value Units
SCF Done: -786.810690576 Eh
Zero-point correction 0.327113 Eh
Thermal correction to Energy 0.346414 Eh
Thermal correction to Enthalpy 0.347358 Eh
Thermal correction to Gibbs Free Energy 0.277882 Eh
Sum of electronic and zero-point Energies -786.483577 Eh
Sum of electronic and thermal Energies -786.464276 Eh
Sum of electronic and thermal Enthalpies -786.463332 Eh
Sum of electronic and thermal Free Energies -786.532809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1188 4.9804 -2.3178 6.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0153 -62.4168 -93.3550 5.1329 0.1891 -4.4526

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