GENERAL INFO

Title: 000002986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2200
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: -810.156456532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7376 0.5627 2.0500 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4526 -116.3157 -113.7330 5.3912 3.2804 -3.0347

JOB |

Energies

Energy Value Units
SCF Done: -810.156434711 Eh
Zero-point correction 0.337323 Eh
Thermal correction to Energy 0.359768 Eh
Thermal correction to Enthalpy 0.360713 Eh
Thermal correction to Gibbs Free Energy 0.280784 Eh
Sum of electronic and zero-point Energies -809.819112 Eh
Sum of electronic and thermal Energies -809.796666 Eh
Sum of electronic and thermal Enthalpies -809.795722 Eh
Sum of electronic and thermal Free Energies -809.875651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7364 -0.4542 2.0788 4.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5551 -115.9365 -114.1341 5.0381 -3.9298 3.0851

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