GENERAL INFO

Title: 000123512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91271
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: -501.341055354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 -0.1814 -1.3836 1.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2058 -59.0520 -60.8818 -3.1408 1.5800 0.8247

JOB |

Energies

Energy Value Units
SCF Done: -501.341103424 Eh
Zero-point correction 0.224225 Eh
Thermal correction to Energy 0.237789 Eh
Thermal correction to Enthalpy 0.238733 Eh
Thermal correction to Gibbs Free Energy 0.184611 Eh
Sum of electronic and zero-point Energies -501.116878 Eh
Sum of electronic and thermal Energies -501.103314 Eh
Sum of electronic and thermal Enthalpies -501.102370 Eh
Sum of electronic and thermal Free Energies -501.156492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0599 -0.3832 -1.3419 1.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5830 -58.5534 -61.0719 -2.7969 2.0263 0.3311

Report data Creative Commons License
This HTML file Creative Commons License