GENERAL INFO

Title: 000278478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176936
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: -613.410705702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 1.0734 1.5001 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7270 -68.6754 -75.5010 -3.3198 2.3802 -0.6326

JOB |

Energies

Energy Value Units
SCF Done: -613.410705402 Eh
Zero-point correction 0.212875 Eh
Thermal correction to Energy 0.226950 Eh
Thermal correction to Enthalpy 0.227895 Eh
Thermal correction to Gibbs Free Energy 0.169677 Eh
Sum of electronic and zero-point Energies -613.197831 Eh
Sum of electronic and thermal Energies -613.183755 Eh
Sum of electronic and thermal Enthalpies -613.182811 Eh
Sum of electronic and thermal Free Energies -613.241028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1374 1.1369 -1.4469 1.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3263 -68.6586 -75.9977 3.1521 2.1640 0.6826

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