GENERAL INFO

Title: 000178069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1032.95483145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7315 2.5607 -0.2899 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2941 -130.1636 -138.0273 7.7241 -4.9347 0.5228

JOB |

Energies

Energy Value Units
SCF Done: -1032.95480974 Eh
Zero-point correction 0.371664 Eh
Thermal correction to Energy 0.392332 Eh
Thermal correction to Enthalpy 0.393276 Eh
Thermal correction to Gibbs Free Energy 0.319750 Eh
Sum of electronic and zero-point Energies -1032.583146 Eh
Sum of electronic and thermal Energies -1032.562478 Eh
Sum of electronic and thermal Enthalpies -1032.561534 Eh
Sum of electronic and thermal Free Energies -1032.635059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7966 -2.5283 -0.1318 3.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1797 -131.4381 -137.7774 -7.4148 2.5672 2.1473

Report data Creative Commons License
This HTML file Creative Commons License