GENERAL INFO

Title: 000291762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO4
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: -900.644410065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4392 -5.1209 1.2447 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0850 -114.4735 -112.9562 -5.8107 1.4503 -0.9145

JOB |

Energies

Energy Value Units
SCF Done: -900.644341795 Eh
Zero-point correction 0.328405 Eh
Thermal correction to Energy 0.350514 Eh
Thermal correction to Enthalpy 0.351459 Eh
Thermal correction to Gibbs Free Energy 0.276201 Eh
Sum of electronic and zero-point Energies -900.315937 Eh
Sum of electronic and thermal Energies -900.293827 Eh
Sum of electronic and thermal Enthalpies -900.292883 Eh
Sum of electronic and thermal Free Energies -900.368141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4139 -5.2719 0.0711 5.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0379 -114.7577 -113.4827 5.9672 -0.0819 0.8175

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