GENERAL INFO

Title: 000075406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 4
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: -614.522027444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 1.5805 1.0691 1.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1630 -75.4857 -76.0150 -1.4174 -0.3944 2.3523

JOB |

Energies

Energy Value Units
SCF Done: -614.522037534 Eh
Zero-point correction 0.231546 Eh
Thermal correction to Energy 0.247052 Eh
Thermal correction to Enthalpy 0.247997 Eh
Thermal correction to Gibbs Free Energy 0.188316 Eh
Sum of electronic and zero-point Energies -614.290492 Eh
Sum of electronic and thermal Energies -614.274985 Eh
Sum of electronic and thermal Enthalpies -614.274041 Eh
Sum of electronic and thermal Free Energies -614.333722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3546 1.3617 1.3355 1.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1220 -76.6173 -74.3773 -1.2148 -0.5927 2.5602

Report data Creative Commons License
This HTML file Creative Commons License