GENERAL INFO

Title: 000242818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4O4
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: -455.181007417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.6539 3.4024 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7972 -41.6884 -42.5436 -0.0008 -0.0085 0.1804

JOB |

Energies

Energy Value Units
SCF Done: -455.181007877 Eh
Zero-point correction 0.080358 Eh
Thermal correction to Energy 0.087167 Eh
Thermal correction to Enthalpy 0.088111 Eh
Thermal correction to Gibbs Free Energy 0.048966 Eh
Sum of electronic and zero-point Energies -455.100650 Eh
Sum of electronic and thermal Energies -455.093841 Eh
Sum of electronic and thermal Enthalpies -455.092897 Eh
Sum of electronic and thermal Free Energies -455.132042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.7494 3.3543 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7973 -41.7634 -42.4109 -0.0006 -0.0073 0.1120

Report data Creative Commons License
This HTML file Creative Commons License