GENERAL INFO

Title: 000238488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145463
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: -689.535365733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 1.8734 -0.0002 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0369 -80.0446 -90.4922 0.0479 -5.1306 -0.0367

JOB |

Energies

Energy Value Units
SCF Done: -689.535385483 Eh
Zero-point correction 0.229965 Eh
Thermal correction to Energy 0.242769 Eh
Thermal correction to Enthalpy 0.243713 Eh
Thermal correction to Gibbs Free Energy 0.188978 Eh
Sum of electronic and zero-point Energies -689.305421 Eh
Sum of electronic and thermal Energies -689.292617 Eh
Sum of electronic and thermal Enthalpies -689.291673 Eh
Sum of electronic and thermal Free Energies -689.346407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.8740 0.0007 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2680 -79.9640 -91.2593 -0.0006 -3.5128 0.0047

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