GENERAL INFO

Title: 000256590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4
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: -534.896733090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5555 -0.7383 -1.5585 2.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6156 -60.2781 -62.9863 1.6403 -3.4867 1.5252

JOB |

Energies

Energy Value Units
SCF Done: -534.896739676 Eh
Zero-point correction 0.156378 Eh
Thermal correction to Energy 0.168289 Eh
Thermal correction to Enthalpy 0.169233 Eh
Thermal correction to Gibbs Free Energy 0.116253 Eh
Sum of electronic and zero-point Energies -534.740362 Eh
Sum of electronic and thermal Energies -534.728450 Eh
Sum of electronic and thermal Enthalpies -534.727506 Eh
Sum of electronic and thermal Free Energies -534.780486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6457 -0.9880 -1.3077 2.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8768 -59.6971 -63.4210 -0.6833 -3.8905 0.9946

Report data Creative Commons License
This HTML file Creative Commons License