GENERAL INFO

Title: 000029315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -978.805967717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6854 -1.2641 3.6899 4.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4465 -123.8076 -122.1630 4.1786 -6.4014 0.3383

JOB |

Energies

Energy Value Units
SCF Done: -978.805915312 Eh
Zero-point correction 0.371817 Eh
Thermal correction to Energy 0.394579 Eh
Thermal correction to Enthalpy 0.395524 Eh
Thermal correction to Gibbs Free Energy 0.317255 Eh
Sum of electronic and zero-point Energies -978.434098 Eh
Sum of electronic and thermal Energies -978.411336 Eh
Sum of electronic and thermal Enthalpies -978.410392 Eh
Sum of electronic and thermal Free Energies -978.488661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8697 -3.6523 1.1033 4.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0922 -123.8252 -123.0713 7.5649 -1.4527 -0.0221

Report data Creative Commons License
This HTML file Creative Commons License