GENERAL INFO

Title: 000299983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO7
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: -1086.84911976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6447 0.9140 -2.2992 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8897 -115.3663 -141.3932 9.1030 8.5366 -1.7477

JOB |

Energies

Energy Value Units
SCF Done: -1086.84915790 Eh
Zero-point correction 0.318069 Eh
Thermal correction to Energy 0.339664 Eh
Thermal correction to Enthalpy 0.340608 Eh
Thermal correction to Gibbs Free Energy 0.263137 Eh
Sum of electronic and zero-point Energies -1086.531089 Eh
Sum of electronic and thermal Energies -1086.509494 Eh
Sum of electronic and thermal Enthalpies -1086.508550 Eh
Sum of electronic and thermal Free Energies -1086.586021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6017 0.2534 2.4895 2.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9250 -118.2610 -137.9573 -11.3267 6.5245 7.9607

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