GENERAL INFO

Title: 000260003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.478376640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2013 -0.8876 2.5255 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7478 -72.2549 -84.1843 -0.4933 1.1770 3.3838

JOB |

Energies

Energy Value Units
SCF Done: -651.478302318 Eh
Zero-point correction 0.221773 Eh
Thermal correction to Energy 0.234702 Eh
Thermal correction to Enthalpy 0.235646 Eh
Thermal correction to Gibbs Free Energy 0.182137 Eh
Sum of electronic and zero-point Energies -651.256529 Eh
Sum of electronic and thermal Energies -651.243601 Eh
Sum of electronic and thermal Enthalpies -651.242656 Eh
Sum of electronic and thermal Free Energies -651.296166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3853 -1.1235 2.4077 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9819 -73.0245 -83.2468 -0.9374 2.0127 4.4369

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