GENERAL INFO

Title: 000023487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 1
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: -844.576440995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7265 0.2196 2.2529 2.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0965 -110.0369 -121.4349 -0.1498 -1.0330 2.7441

JOB |

Energies

Energy Value Units
SCF Done: -844.576456089 Eh
Zero-point correction 0.353359 Eh
Thermal correction to Energy 0.373080 Eh
Thermal correction to Enthalpy 0.374024 Eh
Thermal correction to Gibbs Free Energy 0.302099 Eh
Sum of electronic and zero-point Energies -844.223097 Eh
Sum of electronic and thermal Energies -844.203376 Eh
Sum of electronic and thermal Enthalpies -844.202432 Eh
Sum of electronic and thermal Free Energies -844.274357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1977 1.0282 -2.1342 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6203 -110.0524 -122.2624 -2.0063 -1.2391 0.1822

Report data Creative Commons License
This HTML file Creative Commons License