GENERAL INFO

Title: 000008567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 5
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: -706.919367427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1366 -0.9230 1.8940 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4721 -78.0679 -85.6890 -0.0981 9.0416 5.8204

JOB |

Energies

Energy Value Units
SCF Done: -706.919323622 Eh
Zero-point correction 0.251540 Eh
Thermal correction to Energy 0.267160 Eh
Thermal correction to Enthalpy 0.268105 Eh
Thermal correction to Gibbs Free Energy 0.208056 Eh
Sum of electronic and zero-point Energies -706.667784 Eh
Sum of electronic and thermal Energies -706.652163 Eh
Sum of electronic and thermal Enthalpies -706.651219 Eh
Sum of electronic and thermal Free Energies -706.711267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1907 0.6243 -1.9263 3.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4726 -81.0334 -82.7619 2.9631 -7.1205 8.1048

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