GENERAL INFO

Title: 000001562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/813
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: -629.401961639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0816 -3.4712 0.1316 3.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7557 -70.3809 -74.9021 4.2606 4.3905 4.1129

JOB |

Energies

Energy Value Units
SCF Done: -629.401939946 Eh
Zero-point correction 0.200983 Eh
Thermal correction to Energy 0.214842 Eh
Thermal correction to Enthalpy 0.215786 Eh
Thermal correction to Gibbs Free Energy 0.159732 Eh
Sum of electronic and zero-point Energies -629.200957 Eh
Sum of electronic and thermal Energies -629.187098 Eh
Sum of electronic and thermal Enthalpies -629.186154 Eh
Sum of electronic and thermal Free Energies -629.242208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1955 3.3635 -0.7026 3.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4803 -68.5770 -76.4470 -5.2622 -3.5820 1.6588

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