GENERAL INFO

Title: 000233176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -810.341849898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 0.3928 1.4343 1.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5159 -107.7247 -111.3425 -8.9640 0.7970 -4.2760

JOB |

Energies

Energy Value Units
SCF Done: -810.341814590 Eh
Zero-point correction 0.343589 Eh
Thermal correction to Energy 0.364113 Eh
Thermal correction to Enthalpy 0.365057 Eh
Thermal correction to Gibbs Free Energy 0.292071 Eh
Sum of electronic and zero-point Energies -809.998225 Eh
Sum of electronic and thermal Energies -809.977702 Eh
Sum of electronic and thermal Enthalpies -809.976757 Eh
Sum of electronic and thermal Free Energies -810.049743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3031 -0.1132 -1.4803 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6054 -110.3388 -113.3316 6.9447 -1.1617 3.3917

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