GENERAL INFO

Title: 000149595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -938.610918151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2493 -1.7530 0.5108 1.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3722 -126.6442 -115.1393 -8.0924 -2.3391 -8.7139

JOB |

Energies

Energy Value Units
SCF Done: -938.610836189 Eh
Zero-point correction 0.334845 Eh
Thermal correction to Energy 0.356175 Eh
Thermal correction to Enthalpy 0.357119 Eh
Thermal correction to Gibbs Free Energy 0.279607 Eh
Sum of electronic and zero-point Energies -938.275992 Eh
Sum of electronic and thermal Energies -938.254661 Eh
Sum of electronic and thermal Enthalpies -938.253717 Eh
Sum of electronic and thermal Free Energies -938.331229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2526 1.7492 0.5234 1.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6864 -114.8592 -126.2904 5.6868 7.2183 -8.7477

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