GENERAL INFO

Title: 000074756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -572.933297365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4138 0.4905 -0.7253 0.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9787 -69.1956 -62.3411 -11.7646 -8.9731 -4.6809

JOB |

Energies

Energy Value Units
SCF Done: -572.933314943 Eh
Zero-point correction 0.160612 Eh
Thermal correction to Energy 0.173679 Eh
Thermal correction to Enthalpy 0.174623 Eh
Thermal correction to Gibbs Free Energy 0.117436 Eh
Sum of electronic and zero-point Energies -572.772703 Eh
Sum of electronic and thermal Energies -572.759636 Eh
Sum of electronic and thermal Enthalpies -572.758692 Eh
Sum of electronic and thermal Free Energies -572.815879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3967 -0.4700 0.7486 0.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4575 -66.4746 -64.7686 13.0957 7.1778 -5.5790

Report data Creative Commons License
This HTML file Creative Commons License