GENERAL INFO

Title: 000041673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 3
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: -501.345648076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3024 -1.6115 3.0088 3.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9885 -59.4925 -64.4363 -3.3155 1.8070 1.1440

JOB |

Energies

Energy Value Units
SCF Done: -501.345634504 Eh
Zero-point correction 0.223423 Eh
Thermal correction to Energy 0.236700 Eh
Thermal correction to Enthalpy 0.237644 Eh
Thermal correction to Gibbs Free Energy 0.184274 Eh
Sum of electronic and zero-point Energies -501.122212 Eh
Sum of electronic and thermal Energies -501.108934 Eh
Sum of electronic and thermal Enthalpies -501.107990 Eh
Sum of electronic and thermal Free Energies -501.161360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2953 1.5608 3.0385 3.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0978 -59.3168 -64.4027 -3.3685 -1.5877 -1.1961

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