GENERAL INFO

Title: 000032188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19721
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: -900.569141927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0545 3.3733 2.0385 4.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0792 -116.0131 -116.6732 9.0728 2.1615 -1.9796

JOB |

Energies

Energy Value Units
SCF Done: -900.569071586 Eh
Zero-point correction 0.330188 Eh
Thermal correction to Energy 0.350076 Eh
Thermal correction to Enthalpy 0.351020 Eh
Thermal correction to Gibbs Free Energy 0.280104 Eh
Sum of electronic and zero-point Energies -900.238883 Eh
Sum of electronic and thermal Energies -900.218996 Eh
Sum of electronic and thermal Enthalpies -900.218052 Eh
Sum of electronic and thermal Free Energies -900.288968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0907 3.5332 -1.7235 4.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5791 -116.6673 -116.0775 -10.1236 1.7626 1.8199

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