GENERAL INFO

Title: 000223375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131872
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: -613.415108544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3933 1.2514 1.5532 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7605 -67.5365 -72.9201 5.5034 0.7285 -2.6989

JOB |

Energies

Energy Value Units
SCF Done: -613.415136679 Eh
Zero-point correction 0.212624 Eh
Thermal correction to Energy 0.226735 Eh
Thermal correction to Enthalpy 0.227679 Eh
Thermal correction to Gibbs Free Energy 0.171058 Eh
Sum of electronic and zero-point Energies -613.202513 Eh
Sum of electronic and thermal Energies -613.188401 Eh
Sum of electronic and thermal Enthalpies -613.187457 Eh
Sum of electronic and thermal Free Energies -613.244078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6232 -0.8206 1.6159 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0347 -65.2160 -73.1059 2.9167 -1.6248 2.4036

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