GENERAL INFO

Title: 000228669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.414031110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1642 1.0010 -2.0561 2.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9353 -98.0096 -112.8961 3.8079 4.2384 -3.9349

JOB |

Energies

Energy Value Units
SCF Done: -809.413978182 Eh
Zero-point correction 0.337941 Eh
Thermal correction to Energy 0.357965 Eh
Thermal correction to Enthalpy 0.358909 Eh
Thermal correction to Gibbs Free Energy 0.286302 Eh
Sum of electronic and zero-point Energies -809.076037 Eh
Sum of electronic and thermal Energies -809.056013 Eh
Sum of electronic and thermal Enthalpies -809.055069 Eh
Sum of electronic and thermal Free Energies -809.127677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7492 1.2536 -2.1099 2.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0814 -96.8646 -114.4217 2.4594 3.1942 -2.8226

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