GENERAL INFO

Title: 000062308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3
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: -539.429318777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1393 0.6795 -3.2565 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2048 -62.8867 -73.5330 1.9874 -4.2953 0.8758

JOB |

Energies

Energy Value Units
SCF Done: -539.429267460 Eh
Zero-point correction 0.229325 Eh
Thermal correction to Energy 0.242870 Eh
Thermal correction to Enthalpy 0.243814 Eh
Thermal correction to Gibbs Free Energy 0.188041 Eh
Sum of electronic and zero-point Energies -539.199943 Eh
Sum of electronic and thermal Energies -539.186397 Eh
Sum of electronic and thermal Enthalpies -539.185453 Eh
Sum of electronic and thermal Free Energies -539.241226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1279 1.0581 3.1578 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3245 -63.1698 -73.4563 -2.4757 -4.1744 -2.1408

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