GENERAL INFO

Title: 000077937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 4
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: -668.693804655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0325 -1.2221 1.7562 2.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1326 -72.5959 -80.2985 0.7138 4.7790 4.9161

JOB |

Energies

Energy Value Units
SCF Done: -668.693820730 Eh
Zero-point correction 0.229908 Eh
Thermal correction to Energy 0.245275 Eh
Thermal correction to Enthalpy 0.246219 Eh
Thermal correction to Gibbs Free Energy 0.184549 Eh
Sum of electronic and zero-point Energies -668.463912 Eh
Sum of electronic and thermal Energies -668.448545 Eh
Sum of electronic and thermal Enthalpies -668.447601 Eh
Sum of electronic and thermal Free Energies -668.509271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0548 -1.1050 -1.8315 2.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1509 -71.9430 -80.8850 -1.0263 4.7992 -4.2695

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