GENERAL INFO

Title: 000115181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93929
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: -706.915318488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5871 0.0453 2.2750 3.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9677 -86.1421 -79.5727 -6.3759 6.4652 3.5242

JOB |

Energies

Energy Value Units
SCF Done: -706.915329612 Eh
Zero-point correction 0.251306 Eh
Thermal correction to Energy 0.267246 Eh
Thermal correction to Enthalpy 0.268190 Eh
Thermal correction to Gibbs Free Energy 0.207772 Eh
Sum of electronic and zero-point Energies -706.664024 Eh
Sum of electronic and thermal Energies -706.648084 Eh
Sum of electronic and thermal Enthalpies -706.647140 Eh
Sum of electronic and thermal Free Energies -706.707558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5121 -0.6105 2.2768 3.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3622 -85.6730 -78.0628 -7.6963 5.6124 1.4398

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