GENERAL INFO

Title: 000221391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132888
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: -613.419393288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -0.0220 2.7944 2.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1210 -67.1702 -77.7978 4.8343 0.0004 0.0740

JOB |

Energies

Energy Value Units
SCF Done: -613.419393867 Eh
Zero-point correction 0.213106 Eh
Thermal correction to Energy 0.227368 Eh
Thermal correction to Enthalpy 0.228312 Eh
Thermal correction to Gibbs Free Energy 0.168718 Eh
Sum of electronic and zero-point Energies -613.206288 Eh
Sum of electronic and thermal Energies -613.192026 Eh
Sum of electronic and thermal Enthalpies -613.191082 Eh
Sum of electronic and thermal Free Energies -613.250676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 0.0024 -2.7945 2.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5996 -66.6907 -77.8672 -4.6606 0.0228 0.0056

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