GENERAL INFO

Title: 000124604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90688
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: -501.357069400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1187 -1.5627 0.6396 5.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5299 -58.4146 -65.0539 4.8987 -3.6637 2.8460

JOB |

Energies

Energy Value Units
SCF Done: -501.357054249 Eh
Zero-point correction 0.225572 Eh
Thermal correction to Energy 0.238636 Eh
Thermal correction to Enthalpy 0.239580 Eh
Thermal correction to Gibbs Free Energy 0.185795 Eh
Sum of electronic and zero-point Energies -501.131482 Eh
Sum of electronic and thermal Energies -501.118418 Eh
Sum of electronic and thermal Enthalpies -501.117474 Eh
Sum of electronic and thermal Free Energies -501.171259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2233 1.1527 0.6648 5.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1582 -58.3057 -63.7201 2.5121 3.4016 2.5549

Report data Creative Commons License
This HTML file Creative Commons License