GENERAL INFO

Title: 000270218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173764
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: -1048.73500542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3837 4.4249 1.8157 5.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2095 -107.0543 -118.0649 1.4273 -11.4968 11.9156

JOB |

Energies

Energy Value Units
SCF Done: -1048.73504038 Eh
Zero-point correction 0.307958 Eh
Thermal correction to Energy 0.330981 Eh
Thermal correction to Enthalpy 0.331926 Eh
Thermal correction to Gibbs Free Energy 0.251362 Eh
Sum of electronic and zero-point Energies -1048.427083 Eh
Sum of electronic and thermal Energies -1048.404059 Eh
Sum of electronic and thermal Enthalpies -1048.403115 Eh
Sum of electronic and thermal Free Energies -1048.483678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1927 0.9591 2.5384 5.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4170 -118.0709 -112.5176 -15.9429 -8.8289 1.1671

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