GENERAL INFO

Title: 000064889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38838
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: -1031.79436678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5825 -3.3425 -1.3714 5.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9112 -126.2530 -131.8965 -3.9875 5.9142 0.5596

JOB |

Energies

Energy Value Units
SCF Done: -1031.79432790 Eh
Zero-point correction 0.345868 Eh
Thermal correction to Energy 0.368091 Eh
Thermal correction to Enthalpy 0.369035 Eh
Thermal correction to Gibbs Free Energy 0.289847 Eh
Sum of electronic and zero-point Energies -1031.448460 Eh
Sum of electronic and thermal Energies -1031.426237 Eh
Sum of electronic and thermal Enthalpies -1031.425293 Eh
Sum of electronic and thermal Free Energies -1031.504481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7861 -1.5892 0.6732 5.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5585 -131.3055 -129.2927 -1.6688 -3.3313 5.4837

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