GENERAL INFO

Title: 000251813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO4
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: -630.596290237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1668 5.4832 0.4021 5.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9984 -70.3798 -76.4031 -2.0686 4.0003 -8.1600

JOB |

Energies

Energy Value Units
SCF Done: -630.596219692 Eh
Zero-point correction 0.224392 Eh
Thermal correction to Energy 0.239079 Eh
Thermal correction to Enthalpy 0.240023 Eh
Thermal correction to Gibbs Free Energy 0.181693 Eh
Sum of electronic and zero-point Energies -630.371828 Eh
Sum of electronic and thermal Energies -630.357140 Eh
Sum of electronic and thermal Enthalpies -630.356196 Eh
Sum of electronic and thermal Free Energies -630.414527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8403 -0.8989 0.0666 5.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9831 -82.0357 -75.3911 0.0566 9.5572 2.1773

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