GENERAL INFO

Title: 000278964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O4
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: -886.929563579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2132 1.0655 -1.9132 2.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7347 -113.6715 -120.2163 3.2745 -1.5221 0.1094

JOB |

Energies

Energy Value Units
SCF Done: -886.929559098 Eh
Zero-point correction 0.382844 Eh
Thermal correction to Energy 0.407087 Eh
Thermal correction to Enthalpy 0.408031 Eh
Thermal correction to Gibbs Free Energy 0.326704 Eh
Sum of electronic and zero-point Energies -886.546715 Eh
Sum of electronic and thermal Energies -886.522472 Eh
Sum of electronic and thermal Enthalpies -886.521528 Eh
Sum of electronic and thermal Free Energies -886.602855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5286 0.8968 1.9386 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6947 -108.6450 -121.2017 -8.4505 -0.9987 0.0432

Report data Creative Commons License
This HTML file Creative Commons License