GENERAL INFO

Title: 000165597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.956939520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1634 -3.3607 4.1464 9.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2599 -93.9993 -106.9825 11.2013 -16.3982 7.6610

JOB |

Energies

Energy Value Units
SCF Done: -879.957018620 Eh
Zero-point correction 0.333291 Eh
Thermal correction to Energy 0.354451 Eh
Thermal correction to Enthalpy 0.355395 Eh
Thermal correction to Gibbs Free Energy 0.279747 Eh
Sum of electronic and zero-point Energies -879.623728 Eh
Sum of electronic and thermal Energies -879.602568 Eh
Sum of electronic and thermal Enthalpies -879.601624 Eh
Sum of electronic and thermal Free Energies -879.677272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8371 4.3366 4.1543 9.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7282 -98.6951 -105.3242 8.6368 10.1421 -10.7723

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