GENERAL INFO

Title: 000298235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187649
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: -668.641734265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3675 2.2348 -2.8882 3.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1551 -69.8222 -79.7270 4.8962 -3.3367 3.8041

JOB |

Energies

Energy Value Units
SCF Done: -668.641665339 Eh
Zero-point correction 0.230746 Eh
Thermal correction to Energy 0.244684 Eh
Thermal correction to Enthalpy 0.245628 Eh
Thermal correction to Gibbs Free Energy 0.190720 Eh
Sum of electronic and zero-point Energies -668.410920 Eh
Sum of electronic and thermal Energies -668.396981 Eh
Sum of electronic and thermal Enthalpies -668.396037 Eh
Sum of electronic and thermal Free Energies -668.450945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3328 1.8824 -3.1447 3.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1823 -69.0942 -80.7945 4.1921 -4.0906 2.8501

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