GENERAL INFO

Title: 000298249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O7
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: -876.816426072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5487 2.0458 -4.0802 4.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0202 -82.9504 -98.0638 6.8833 -10.6628 1.1999

JOB |

Energies

Energy Value Units
SCF Done: -876.816454633 Eh
Zero-point correction 0.234879 Eh
Thermal correction to Energy 0.250337 Eh
Thermal correction to Enthalpy 0.251281 Eh
Thermal correction to Gibbs Free Energy 0.191850 Eh
Sum of electronic and zero-point Energies -876.581576 Eh
Sum of electronic and thermal Energies -876.566117 Eh
Sum of electronic and thermal Enthalpies -876.565173 Eh
Sum of electronic and thermal Free Energies -876.624605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6974 -1.7168 4.1719 4.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9284 -83.5506 -98.6083 -7.3441 11.0890 0.9775

Report data Creative Commons License
This HTML file Creative Commons License