GENERAL INFO

Title: 000250135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.383606793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7910 0.8037 -2.5981 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0529 -103.5721 -115.9386 -1.1109 -2.6919 3.1306

JOB |

Energies

Energy Value Units
SCF Done: -883.383610583 Eh
Zero-point correction 0.319176 Eh
Thermal correction to Energy 0.339979 Eh
Thermal correction to Enthalpy 0.340923 Eh
Thermal correction to Gibbs Free Energy 0.264209 Eh
Sum of electronic and zero-point Energies -883.064434 Eh
Sum of electronic and thermal Energies -883.043631 Eh
Sum of electronic and thermal Enthalpies -883.042687 Eh
Sum of electronic and thermal Free Energies -883.119401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 -1.0161 -2.4673 2.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6774 -103.9950 -115.9671 -1.0719 1.5301 -3.5366

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