GENERAL INFO

Title: 000261866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.092462446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 -1.2124 1.2180 1.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6069 -98.4257 -102.1092 -2.2672 2.8249 3.5873

JOB |

Energies

Energy Value Units
SCF Done: -733.092423248 Eh
Zero-point correction 0.315523 Eh
Thermal correction to Energy 0.331889 Eh
Thermal correction to Enthalpy 0.332833 Eh
Thermal correction to Gibbs Free Energy 0.268776 Eh
Sum of electronic and zero-point Energies -732.776901 Eh
Sum of electronic and thermal Energies -732.760534 Eh
Sum of electronic and thermal Enthalpies -732.759590 Eh
Sum of electronic and thermal Free Energies -732.823647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2047 1.2404 1.1726 1.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6008 -98.1589 -101.4974 -1.9977 -3.1760 -3.1800

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