GENERAL INFO

Title: 000230523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO4
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: -823.169609137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9487 -5.4133 1.0449 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1002 -102.3738 -106.8661 12.7425 -2.8736 0.4991

JOB |

Energies

Energy Value Units
SCF Done: -823.169583296 Eh
Zero-point correction 0.298646 Eh
Thermal correction to Energy 0.315518 Eh
Thermal correction to Enthalpy 0.316462 Eh
Thermal correction to Gibbs Free Energy 0.253620 Eh
Sum of electronic and zero-point Energies -822.870937 Eh
Sum of electronic and thermal Energies -822.854066 Eh
Sum of electronic and thermal Enthalpies -822.853122 Eh
Sum of electronic and thermal Free Energies -822.915963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8964 -5.3561 1.3425 5.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4640 -102.7555 -106.7209 12.2797 -3.7236 -0.0148

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