GENERAL INFO

Title: 000194315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 5
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: -650.459783536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2270 -1.1293 0.9098 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8835 -77.6490 -67.8447 -2.6361 3.6753 -0.1767

JOB |

Energies

Energy Value Units
SCF Done: -650.459880459 Eh
Zero-point correction 0.211297 Eh
Thermal correction to Energy 0.224771 Eh
Thermal correction to Enthalpy 0.225716 Eh
Thermal correction to Gibbs Free Energy 0.172411 Eh
Sum of electronic and zero-point Energies -650.248583 Eh
Sum of electronic and thermal Energies -650.235109 Eh
Sum of electronic and thermal Enthalpies -650.234165 Eh
Sum of electronic and thermal Free Energies -650.287469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2495 0.8873 1.1225 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0514 -77.0252 -68.7273 -1.2227 -4.6021 -2.2437

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