GENERAL INFO

Title: 000105387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -669.834094282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7477 2.0006 -1.1336 4.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2824 -86.1292 -75.3256 -15.9169 -7.7891 2.3994

JOB |

Energies

Energy Value Units
SCF Done: -669.834128072 Eh
Zero-point correction 0.252212 Eh
Thermal correction to Energy 0.268590 Eh
Thermal correction to Enthalpy 0.269534 Eh
Thermal correction to Gibbs Free Energy 0.205798 Eh
Sum of electronic and zero-point Energies -669.581916 Eh
Sum of electronic and thermal Energies -669.565538 Eh
Sum of electronic and thermal Enthalpies -669.564594 Eh
Sum of electronic and thermal Free Energies -669.628330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8111 2.0343 0.8180 4.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2375 -86.3901 -76.2823 15.8209 -8.8477 -1.1324

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