GENERAL INFO

Title: 000254284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157492
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: -613.412264349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2738 0.2121 0.6146 1.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0718 -75.5270 -69.6474 10.2248 0.7198 -5.8968

JOB |

Energies

Energy Value Units
SCF Done: -613.412269564 Eh
Zero-point correction 0.212604 Eh
Thermal correction to Energy 0.226150 Eh
Thermal correction to Enthalpy 0.227094 Eh
Thermal correction to Gibbs Free Energy 0.169707 Eh
Sum of electronic and zero-point Energies -613.199665 Eh
Sum of electronic and thermal Energies -613.186119 Eh
Sum of electronic and thermal Enthalpies -613.185175 Eh
Sum of electronic and thermal Free Energies -613.242562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2423 -0.2325 -0.6695 1.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0374 -74.3173 -70.1700 -10.2766 -1.0629 -5.7808

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