GENERAL INFO

Title: 000290071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5
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: -726.528233237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6349 1.1044 0.5271 2.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3778 -80.2702 -83.9455 0.6872 9.2303 5.5760

JOB |

Energies

Energy Value Units
SCF Done: -726.528332224 Eh
Zero-point correction 0.222730 Eh
Thermal correction to Energy 0.237797 Eh
Thermal correction to Enthalpy 0.238741 Eh
Thermal correction to Gibbs Free Energy 0.179392 Eh
Sum of electronic and zero-point Energies -726.305602 Eh
Sum of electronic and thermal Energies -726.290535 Eh
Sum of electronic and thermal Enthalpies -726.289591 Eh
Sum of electronic and thermal Free Energies -726.348941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5144 1.3604 0.5206 2.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4341 -80.1657 -84.3319 0.3499 9.7461 4.5427

Report data Creative Commons License
This HTML file Creative Commons License