GENERAL INFO

Title: 000227899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142807
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: -733.092991586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7988 2.2146 0.5658 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1868 -105.1900 -104.1311 -3.5064 1.2671 -1.2279

JOB |

Energies

Energy Value Units
SCF Done: -733.093028867 Eh
Zero-point correction 0.314325 Eh
Thermal correction to Energy 0.331419 Eh
Thermal correction to Enthalpy 0.332363 Eh
Thermal correction to Gibbs Free Energy 0.265472 Eh
Sum of electronic and zero-point Energies -732.778704 Eh
Sum of electronic and thermal Energies -732.761610 Eh
Sum of electronic and thermal Enthalpies -732.760666 Eh
Sum of electronic and thermal Free Energies -732.827557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8939 -2.2498 0.0074 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3564 -105.3392 -103.6711 -3.9750 -1.7777 0.8241

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