GENERAL INFO

Title: 000260383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO4
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: -785.223440725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 1.0241 -0.7818 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0391 -91.7588 -100.8099 -4.2833 -8.0628 -5.0108

JOB |

Energies

Energy Value Units
SCF Done: -785.223513637 Eh
Zero-point correction 0.292928 Eh
Thermal correction to Energy 0.310609 Eh
Thermal correction to Enthalpy 0.311553 Eh
Thermal correction to Gibbs Free Energy 0.244302 Eh
Sum of electronic and zero-point Energies -784.930586 Eh
Sum of electronic and thermal Energies -784.912905 Eh
Sum of electronic and thermal Enthalpies -784.911961 Eh
Sum of electronic and thermal Free Energies -784.979211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2083 -1.0302 -0.7712 1.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3392 -92.1577 -101.4091 -3.5035 7.2416 5.1088

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