GENERAL INFO

Title: 000027497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 2
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: -864.428320501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6832 -0.2331 -0.2327 1.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2031 -100.2689 -121.9213 -12.4475 3.3754 4.7332

JOB |

Energies

Energy Value Units
SCF Done: -864.428281204 Eh
Zero-point correction 0.340801 Eh
Thermal correction to Energy 0.360540 Eh
Thermal correction to Enthalpy 0.361484 Eh
Thermal correction to Gibbs Free Energy 0.289643 Eh
Sum of electronic and zero-point Energies -864.087480 Eh
Sum of electronic and thermal Energies -864.067741 Eh
Sum of electronic and thermal Enthalpies -864.066797 Eh
Sum of electronic and thermal Free Energies -864.138639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6894 -0.2371 -0.1779 1.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2967 -99.5974 -122.6329 -12.0330 4.4372 3.4911

Report data Creative Commons License
This HTML file Creative Commons License