GENERAL INFO

Title: 000273568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O
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: -659.098890289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8153 2.7760 0.3530 4.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9446 -99.3328 -95.7687 -10.9023 2.1614 0.8801

JOB |

Energies

Energy Value Units
SCF Done: -659.098826201 Eh
Zero-point correction 0.331046 Eh
Thermal correction to Energy 0.347686 Eh
Thermal correction to Enthalpy 0.348630 Eh
Thermal correction to Gibbs Free Energy 0.287283 Eh
Sum of electronic and zero-point Energies -658.767780 Eh
Sum of electronic and thermal Energies -658.751141 Eh
Sum of electronic and thermal Enthalpies -658.750196 Eh
Sum of electronic and thermal Free Energies -658.811543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7552 -2.8588 0.3362 4.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5043 -99.1557 -96.5584 10.4909 -4.9108 1.9653

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