GENERAL INFO

Title: 000107174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85487
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: -810.281977925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3179 0.1092 1.2480 1.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7827 -113.9788 -109.1380 2.3877 0.5848 -0.7521

JOB |

Energies

Energy Value Units
SCF Done: -810.281983148 Eh
Zero-point correction 0.352097 Eh
Thermal correction to Energy 0.367183 Eh
Thermal correction to Enthalpy 0.368127 Eh
Thermal correction to Gibbs Free Energy 0.309562 Eh
Sum of electronic and zero-point Energies -809.929886 Eh
Sum of electronic and thermal Energies -809.914800 Eh
Sum of electronic and thermal Enthalpies -809.913856 Eh
Sum of electronic and thermal Free Energies -809.972421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3260 0.1112 -1.2392 1.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7763 -113.9890 -109.1169 -2.4206 0.5539 0.7606

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