GENERAL INFO

Title: 000261868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO7
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: -1048.76465152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1562 -3.2699 5.5763 6.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3245 -130.3544 -122.0701 -0.7252 -7.6338 -6.3035

JOB |

Energies

Energy Value Units
SCF Done: -1048.76453416 Eh
Zero-point correction 0.306208 Eh
Thermal correction to Energy 0.330343 Eh
Thermal correction to Enthalpy 0.331288 Eh
Thermal correction to Gibbs Free Energy 0.247364 Eh
Sum of electronic and zero-point Energies -1048.458327 Eh
Sum of electronic and thermal Energies -1048.434191 Eh
Sum of electronic and thermal Enthalpies -1048.433246 Eh
Sum of electronic and thermal Free Energies -1048.517170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4228 -0.5659 6.4275 6.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5161 -133.7614 -117.5703 -3.8919 -7.2955 -0.3948

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