GENERAL INFO

Title: 000060980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -810.348435577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9803 -2.2945 -0.1730 3.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8737 -114.5787 -113.8018 -12.1722 2.9641 0.0643

JOB |

Energies

Energy Value Units
SCF Done: -810.348456938 Eh
Zero-point correction 0.343531 Eh
Thermal correction to Energy 0.364317 Eh
Thermal correction to Enthalpy 0.365261 Eh
Thermal correction to Gibbs Free Energy 0.289511 Eh
Sum of electronic and zero-point Energies -810.004926 Eh
Sum of electronic and thermal Energies -809.984140 Eh
Sum of electronic and thermal Enthalpies -809.983196 Eh
Sum of electronic and thermal Free Energies -810.058946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9583 2.3180 0.0928 3.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6474 -115.0453 -114.0969 12.3275 -2.0118 0.8831

Report data Creative Commons License
This HTML file Creative Commons License