GENERAL INFO

Title: 000220118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.423676545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 1.2544 0.0791 1.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4339 -72.7519 -83.5140 4.4661 -3.8251 -2.3767

JOB |

Energies

Energy Value Units
SCF Done: -689.423652793 Eh
Zero-point correction 0.223503 Eh
Thermal correction to Energy 0.239107 Eh
Thermal correction to Enthalpy 0.240051 Eh
Thermal correction to Gibbs Free Energy 0.180994 Eh
Sum of electronic and zero-point Energies -689.200150 Eh
Sum of electronic and thermal Energies -689.184546 Eh
Sum of electronic and thermal Enthalpies -689.183602 Eh
Sum of electronic and thermal Free Energies -689.242659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6536 1.1677 0.0650 1.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0900 -71.5277 -83.9691 -4.6431 -2.3282 2.7088

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