GENERAL INFO

Title: 000298545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO4
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: -668.641786318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0199 -0.3766 -0.4624 3.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2383 -76.6546 -73.0276 -1.1295 1.1136 0.9246

JOB |

Energies

Energy Value Units
SCF Done: -668.641789082 Eh
Zero-point correction 0.232550 Eh
Thermal correction to Energy 0.245620 Eh
Thermal correction to Enthalpy 0.246564 Eh
Thermal correction to Gibbs Free Energy 0.194198 Eh
Sum of electronic and zero-point Energies -668.409239 Eh
Sum of electronic and thermal Energies -668.396169 Eh
Sum of electronic and thermal Enthalpies -668.395225 Eh
Sum of electronic and thermal Free Energies -668.447591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0638 0.2802 -0.1077 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1264 -73.2497 -76.6985 -0.8797 -1.4501 -1.3272

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