GENERAL INFO

Title: 000252386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.367642588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4254 -2.2863 2.0213 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1451 -66.8893 -74.0801 -3.4531 2.0171 4.8767

JOB |

Energies

Energy Value Units
SCF Done: -613.367635099 Eh
Zero-point correction 0.213695 Eh
Thermal correction to Energy 0.226330 Eh
Thermal correction to Enthalpy 0.227275 Eh
Thermal correction to Gibbs Free Energy 0.175337 Eh
Sum of electronic and zero-point Energies -613.153940 Eh
Sum of electronic and thermal Energies -613.141305 Eh
Sum of electronic and thermal Enthalpies -613.140360 Eh
Sum of electronic and thermal Free Energies -613.192298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4151 -2.0343 -2.2766 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1447 -65.9584 -75.1601 3.0876 2.3805 -4.0335

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