GENERAL INFO

Title: 000037791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -809.216335986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9017 0.6210 -1.3177 1.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5722 -106.3779 -113.4264 -2.2481 8.1511 6.0600

JOB |

Energies

Energy Value Units
SCF Done: -809.216329929 Eh
Zero-point correction 0.330950 Eh
Thermal correction to Energy 0.346111 Eh
Thermal correction to Enthalpy 0.347055 Eh
Thermal correction to Gibbs Free Energy 0.288844 Eh
Sum of electronic and zero-point Energies -808.885380 Eh
Sum of electronic and thermal Energies -808.870219 Eh
Sum of electronic and thermal Enthalpies -808.869275 Eh
Sum of electronic and thermal Free Energies -808.927486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9029 -0.5497 1.3481 1.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3691 -105.8103 -114.0473 1.6393 -8.2273 5.6129

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