GENERAL INFO

Title: 000078288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -629.460094667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2222 1.7426 2.4602 3.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9452 -71.4551 -70.8452 4.4707 6.7584 -0.7443

JOB |

Energies

Energy Value Units
SCF Done: -629.460060897 Eh
Zero-point correction 0.200626 Eh
Thermal correction to Energy 0.214833 Eh
Thermal correction to Enthalpy 0.215777 Eh
Thermal correction to Gibbs Free Energy 0.157901 Eh
Sum of electronic and zero-point Energies -629.259435 Eh
Sum of electronic and thermal Energies -629.245228 Eh
Sum of electronic and thermal Enthalpies -629.244284 Eh
Sum of electronic and thermal Free Energies -629.302160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9173 3.1215 -0.0316 3.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3286 -73.5775 -70.5887 -7.9198 0.1494 0.1122

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