GENERAL INFO

Title: 000197247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 5
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: -706.920898954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2420 2.7000 0.2981 3.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8822 -87.2340 -76.3890 -8.3929 -3.7936 -0.5146

JOB |

Energies

Energy Value Units
SCF Done: -706.920927667 Eh
Zero-point correction 0.252668 Eh
Thermal correction to Energy 0.267847 Eh
Thermal correction to Enthalpy 0.268791 Eh
Thermal correction to Gibbs Free Energy 0.210204 Eh
Sum of electronic and zero-point Energies -706.668260 Eh
Sum of electronic and thermal Energies -706.653080 Eh
Sum of electronic and thermal Enthalpies -706.652136 Eh
Sum of electronic and thermal Free Energies -706.710724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9574 -2.9278 0.0676 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7216 -85.8867 -76.3515 9.4040 2.0343 1.4843

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