GENERAL INFO

Title: 000279990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO6
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: -1049.66785927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6634 -2.8041 0.9926 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9149 -113.5241 -136.6029 -22.1251 -10.3124 -8.0342

JOB |

Energies

Energy Value Units
SCF Done: -1049.66788569 Eh
Zero-point correction 0.316063 Eh
Thermal correction to Energy 0.338676 Eh
Thermal correction to Enthalpy 0.339620 Eh
Thermal correction to Gibbs Free Energy 0.262134 Eh
Sum of electronic and zero-point Energies -1049.351823 Eh
Sum of electronic and thermal Energies -1049.329210 Eh
Sum of electronic and thermal Enthalpies -1049.328265 Eh
Sum of electronic and thermal Free Energies -1049.405752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7149 -2.9329 -0.2686 3.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7109 -111.4651 -137.6891 -15.4901 -19.7076 3.0310

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