GENERAL INFO

Title: 000260926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.351279742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 2.2333 0.0089 2.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5060 -72.4606 -63.5945 0.0426 5.1555 -0.0240

JOB |

Energies

Energy Value Units
SCF Done: -539.351214865 Eh
Zero-point correction 0.229981 Eh
Thermal correction to Energy 0.243824 Eh
Thermal correction to Enthalpy 0.244768 Eh
Thermal correction to Gibbs Free Energy 0.187153 Eh
Sum of electronic and zero-point Energies -539.121234 Eh
Sum of electronic and thermal Energies -539.107391 Eh
Sum of electronic and thermal Enthalpies -539.106446 Eh
Sum of electronic and thermal Free Energies -539.164062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0009 -2.2331 2.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9527 -62.1479 -73.2969 6.5902 -0.0002 0.0038

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