GENERAL INFO

Title: 000045233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -865.669142975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8477 0.2604 -2.5635 2.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9747 -117.3135 -120.6905 4.8187 -2.4714 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -865.669138329 Eh
Zero-point correction 0.367737 Eh
Thermal correction to Energy 0.385875 Eh
Thermal correction to Enthalpy 0.386819 Eh
Thermal correction to Gibbs Free Energy 0.320771 Eh
Sum of electronic and zero-point Energies -865.301401 Eh
Sum of electronic and thermal Energies -865.283264 Eh
Sum of electronic and thermal Enthalpies -865.282319 Eh
Sum of electronic and thermal Free Energies -865.348367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7721 0.8279 2.4650 2.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1572 -118.5439 -120.6966 -3.0503 -2.1579 -0.7802

Report data Creative Commons License
This HTML file Creative Commons License