GENERAL INFO

Title: 000229297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO4
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: -667.508302134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 -0.2487 0.0892 1.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1369 -84.4722 -75.2570 1.3711 0.2177 0.2858

JOB |

Energies

Energy Value Units
SCF Done: -667.508287245 Eh
Zero-point correction 0.209885 Eh
Thermal correction to Energy 0.223372 Eh
Thermal correction to Enthalpy 0.224316 Eh
Thermal correction to Gibbs Free Energy 0.169263 Eh
Sum of electronic and zero-point Energies -667.298403 Eh
Sum of electronic and thermal Energies -667.284915 Eh
Sum of electronic and thermal Enthalpies -667.283971 Eh
Sum of electronic and thermal Free Energies -667.339024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4054 0.2646 0.0803 1.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1012 -84.4351 -75.2503 1.6497 -0.2880 -0.2356

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