GENERAL INFO

Title: 000268471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO4
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: -668.717125869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6784 0.4395 0.4741 0.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2001 -84.9638 -78.8560 -1.4982 -1.1737 -4.4336

JOB |

Energies

Energy Value Units
SCF Done: -668.717132169 Eh
Zero-point correction 0.228524 Eh
Thermal correction to Energy 0.243991 Eh
Thermal correction to Enthalpy 0.244935 Eh
Thermal correction to Gibbs Free Energy 0.185599 Eh
Sum of electronic and zero-point Energies -668.488608 Eh
Sum of electronic and thermal Energies -668.473142 Eh
Sum of electronic and thermal Enthalpies -668.472197 Eh
Sum of electronic and thermal Free Energies -668.531533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 -0.4600 -0.4392 0.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2204 -85.3806 -78.3911 1.7410 1.4661 -4.0679

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