GENERAL INFO

Title: 000231416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140101
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: -659.127053413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -1.4802 -0.5701 1.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7079 -97.5804 -101.0914 -6.3098 -1.9884 -0.1020

JOB |

Energies

Energy Value Units
SCF Done: -659.127115535 Eh
Zero-point correction 0.330316 Eh
Thermal correction to Energy 0.346519 Eh
Thermal correction to Enthalpy 0.347463 Eh
Thermal correction to Gibbs Free Energy 0.288947 Eh
Sum of electronic and zero-point Energies -658.796799 Eh
Sum of electronic and thermal Energies -658.780597 Eh
Sum of electronic and thermal Enthalpies -658.779652 Eh
Sum of electronic and thermal Free Energies -658.838169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2600 1.4673 -0.5802 1.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2771 -97.9822 -101.0914 -5.8532 1.9942 0.1408

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