GENERAL INFO

Title: 000036836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23593
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: -1031.76094829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 0.8204 -0.7045 1.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7818 -137.6464 -136.5484 -1.3968 2.6250 -2.7668

JOB |

Energies

Energy Value Units
SCF Done: -1031.76095598 Eh
Zero-point correction 0.344072 Eh
Thermal correction to Energy 0.366484 Eh
Thermal correction to Enthalpy 0.367428 Eh
Thermal correction to Gibbs Free Energy 0.288631 Eh
Sum of electronic and zero-point Energies -1031.416884 Eh
Sum of electronic and thermal Energies -1031.394472 Eh
Sum of electronic and thermal Enthalpies -1031.393528 Eh
Sum of electronic and thermal Free Energies -1031.472325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3689 0.9337 -0.5914 1.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3667 -136.9707 -137.6429 -1.6945 2.2853 -2.5943

Report data Creative Commons License
This HTML file Creative Commons License