GENERAL INFO

Title: 000056740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -992.761607405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3133 -2.7040 5.0487 7.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2228 -130.8815 -127.0820 -17.2485 13.4727 3.6537

JOB |

Energies

Energy Value Units
SCF Done: -992.761601724 Eh
Zero-point correction 0.329824 Eh
Thermal correction to Energy 0.351690 Eh
Thermal correction to Enthalpy 0.352634 Eh
Thermal correction to Gibbs Free Energy 0.276936 Eh
Sum of electronic and zero-point Energies -992.431777 Eh
Sum of electronic and thermal Energies -992.409912 Eh
Sum of electronic and thermal Enthalpies -992.408967 Eh
Sum of electronic and thermal Free Energies -992.484666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2325 -3.0105 4.9426 7.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6849 -130.3829 -127.0350 -18.5638 12.3563 3.0603

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