GENERAL INFO

Title: 000041081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 7
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: -914.942739878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5738 -0.9361 0.7104 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9035 -91.6968 -96.5865 -4.7697 4.3771 -5.8157

JOB |

Energies

Energy Value Units
SCF Done: -914.942716079 Eh
Zero-point correction 0.232734 Eh
Thermal correction to Energy 0.252628 Eh
Thermal correction to Enthalpy 0.253572 Eh
Thermal correction to Gibbs Free Energy 0.181487 Eh
Sum of electronic and zero-point Energies -914.709982 Eh
Sum of electronic and thermal Energies -914.690088 Eh
Sum of electronic and thermal Enthalpies -914.689144 Eh
Sum of electronic and thermal Free Energies -914.761229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8829 -1.6143 0.6873 1.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5338 -111.4564 -96.2482 3.9474 6.1221 4.0565

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