GENERAL INFO

Title: 000047211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 4
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: -900.597095834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 0.6607 1.9711 2.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6888 -107.6904 -110.7644 4.0144 -11.2231 -10.8808

JOB |

Energies

Energy Value Units
SCF Done: -900.597117684 Eh
Zero-point correction 0.330833 Eh
Thermal correction to Energy 0.351909 Eh
Thermal correction to Enthalpy 0.352853 Eh
Thermal correction to Gibbs Free Energy 0.277931 Eh
Sum of electronic and zero-point Energies -900.266284 Eh
Sum of electronic and thermal Energies -900.245209 Eh
Sum of electronic and thermal Enthalpies -900.244265 Eh
Sum of electronic and thermal Free Energies -900.319187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1775 0.6940 -1.9375 2.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9323 -108.2670 -110.3511 -4.1126 -10.7452 11.2669

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