GENERAL INFO

Title: 000240537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O4
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: -885.716574226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 -0.0103 1.8147 1.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4117 -115.5548 -121.5270 1.7661 0.1428 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -885.716604167 Eh
Zero-point correction 0.360986 Eh
Thermal correction to Energy 0.383855 Eh
Thermal correction to Enthalpy 0.384800 Eh
Thermal correction to Gibbs Free Energy 0.308858 Eh
Sum of electronic and zero-point Energies -885.355619 Eh
Sum of electronic and thermal Energies -885.332749 Eh
Sum of electronic and thermal Enthalpies -885.331805 Eh
Sum of electronic and thermal Free Energies -885.407746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0019 1.8146 1.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3399 -115.6256 -122.1706 1.2496 0.0043 -0.0005

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