GENERAL INFO

Title: 000106970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86250
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: -809.152049729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6846 2.1275 -1.0017 2.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3372 -100.5656 -110.2155 2.3423 5.1915 -5.5618

JOB |

Energies

Energy Value Units
SCF Done: -809.152061210 Eh
Zero-point correction 0.324305 Eh
Thermal correction to Energy 0.342809 Eh
Thermal correction to Enthalpy 0.343754 Eh
Thermal correction to Gibbs Free Energy 0.273859 Eh
Sum of electronic and zero-point Energies -808.827756 Eh
Sum of electronic and thermal Energies -808.809252 Eh
Sum of electronic and thermal Enthalpies -808.808308 Eh
Sum of electronic and thermal Free Energies -808.878203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7483 2.1431 -0.8480 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1072 -100.4653 -111.0011 1.9385 5.4223 -4.9158

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