GENERAL INFO

Title: 000091742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58971
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: -900.601274025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1768 -2.0184 -0.2865 2.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7501 -100.3394 -115.7638 5.8599 -0.0727 2.0053

JOB |

Energies

Energy Value Units
SCF Done: -900.601300614 Eh
Zero-point correction 0.330599 Eh
Thermal correction to Energy 0.351867 Eh
Thermal correction to Enthalpy 0.352811 Eh
Thermal correction to Gibbs Free Energy 0.279159 Eh
Sum of electronic and zero-point Energies -900.270702 Eh
Sum of electronic and thermal Energies -900.249434 Eh
Sum of electronic and thermal Enthalpies -900.248490 Eh
Sum of electronic and thermal Free Energies -900.322141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1010 -2.0760 0.1389 2.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2320 -100.1409 -116.0533 -5.4214 0.1355 -0.4212

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