GENERAL INFO

Title: 000150840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99695
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: -650.425851269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5530 -2.7150 2.8191 5.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1400 -77.0553 -70.6022 8.2591 -2.6323 -1.6377

JOB |

Energies

Energy Value Units
SCF Done: -650.425869801 Eh
Zero-point correction 0.209923 Eh
Thermal correction to Energy 0.224268 Eh
Thermal correction to Enthalpy 0.225212 Eh
Thermal correction to Gibbs Free Energy 0.168865 Eh
Sum of electronic and zero-point Energies -650.215947 Eh
Sum of electronic and thermal Energies -650.201602 Eh
Sum of electronic and thermal Enthalpies -650.200658 Eh
Sum of electronic and thermal Free Energies -650.257005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5807 2.6936 -2.8042 5.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9312 -77.5922 -70.2957 -7.4189 3.5401 -1.5466

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