GENERAL INFO

Title: 000031353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20321
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: -810.343554119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3313 1.7310 0.1679 2.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3898 -110.8120 -114.1007 -9.3774 1.0933 -0.1440

JOB |

Energies

Energy Value Units
SCF Done: -810.343536112 Eh
Zero-point correction 0.342414 Eh
Thermal correction to Energy 0.363264 Eh
Thermal correction to Enthalpy 0.364208 Eh
Thermal correction to Gibbs Free Energy 0.289914 Eh
Sum of electronic and zero-point Energies -810.001122 Eh
Sum of electronic and thermal Energies -809.980272 Eh
Sum of electronic and thermal Enthalpies -809.979328 Eh
Sum of electronic and thermal Free Energies -810.053622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3491 -1.7029 0.2775 2.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0962 -110.4140 -114.1042 -9.7477 -0.6754 0.1469

Report data Creative Commons License
This HTML file Creative Commons License