GENERAL INFO

Title: 000250504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO4
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: -629.324008259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4550 4.6347 3.1411 5.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6058 -75.8630 -75.3329 3.5875 1.7506 0.9316

JOB |

Energies

Energy Value Units
SCF Done: -629.324072744 Eh
Zero-point correction 0.202650 Eh
Thermal correction to Energy 0.215121 Eh
Thermal correction to Enthalpy 0.216065 Eh
Thermal correction to Gibbs Free Energy 0.164143 Eh
Sum of electronic and zero-point Energies -629.121423 Eh
Sum of electronic and thermal Energies -629.108951 Eh
Sum of electronic and thermal Enthalpies -629.108007 Eh
Sum of electronic and thermal Free Energies -629.159929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4419 -4.8129 2.8624 5.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5967 -76.1335 -75.2557 3.4719 -1.8409 -1.0385

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