GENERAL INFO

Title: 000088936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1031.75581939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5822 5.5325 4.4175 7.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4188 -138.9071 -132.7453 4.3525 -5.1777 -4.5027

JOB |

Energies

Energy Value Units
SCF Done: -1031.75580300 Eh
Zero-point correction 0.343529 Eh
Thermal correction to Energy 0.366737 Eh
Thermal correction to Enthalpy 0.367681 Eh
Thermal correction to Gibbs Free Energy 0.289234 Eh
Sum of electronic and zero-point Energies -1031.412274 Eh
Sum of electronic and thermal Energies -1031.389066 Eh
Sum of electronic and thermal Enthalpies -1031.388122 Eh
Sum of electronic and thermal Free Energies -1031.466569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 -6.2876 -3.2445 7.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8855 -138.2693 -135.6419 -2.1540 3.3490 -6.0489

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