GENERAL INFO

Title: 000281489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175831
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: -689.510421419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5030 -0.0002 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3699 -79.7166 -89.7730 -0.0003 9.7503 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -689.510429523 Eh
Zero-point correction 0.226106 Eh
Thermal correction to Energy 0.240288 Eh
Thermal correction to Enthalpy 0.241233 Eh
Thermal correction to Gibbs Free Energy 0.182756 Eh
Sum of electronic and zero-point Energies -689.284323 Eh
Sum of electronic and thermal Energies -689.270141 Eh
Sum of electronic and thermal Enthalpies -689.269197 Eh
Sum of electronic and thermal Free Energies -689.327674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.5030 -0.0003 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1811 -79.8906 -89.9616 -0.0012 9.6276 0.0003

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