GENERAL INFO

Title: 000160195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -735.244466132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8089 1.1038 0.6476 1.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9066 -94.1533 -113.3330 -4.7973 -5.0883 3.8238

JOB |

Energies

Energy Value Units
SCF Done: -735.244481246 Eh
Zero-point correction 0.343388 Eh
Thermal correction to Energy 0.361611 Eh
Thermal correction to Enthalpy 0.362555 Eh
Thermal correction to Gibbs Free Energy 0.295365 Eh
Sum of electronic and zero-point Energies -734.901093 Eh
Sum of electronic and thermal Energies -734.882870 Eh
Sum of electronic and thermal Enthalpies -734.881926 Eh
Sum of electronic and thermal Free Energies -734.949116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8339 1.0805 -0.6552 1.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1920 -94.4997 -113.2803 5.2636 -5.3978 -3.8291

Report data Creative Commons License
This HTML file Creative Commons License