GENERAL INFO

Title: 000263059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O
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: -734.022410362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9257 -0.9550 0.7985 1.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7984 -100.8634 -103.9891 0.5244 -2.5102 -1.9020

JOB |

Energies

Energy Value Units
SCF Done: -734.022426227 Eh
Zero-point correction 0.320480 Eh
Thermal correction to Energy 0.337966 Eh
Thermal correction to Enthalpy 0.338910 Eh
Thermal correction to Gibbs Free Energy 0.272258 Eh
Sum of electronic and zero-point Energies -733.701947 Eh
Sum of electronic and thermal Energies -733.684460 Eh
Sum of electronic and thermal Enthalpies -733.683516 Eh
Sum of electronic and thermal Free Energies -733.750169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8622 1.0951 -0.6802 1.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8227 -100.4422 -104.5216 -0.3253 2.1282 -2.0004

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