GENERAL INFO

Title: 000253175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O3
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: -576.294504487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5266 0.1095 -4.2478 5.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1801 -75.6231 -73.1946 -0.3674 -4.5847 4.5785

JOB |

Energies

Energy Value Units
SCF Done: -576.294477277 Eh
Zero-point correction 0.214155 Eh
Thermal correction to Energy 0.227061 Eh
Thermal correction to Enthalpy 0.228005 Eh
Thermal correction to Gibbs Free Energy 0.175281 Eh
Sum of electronic and zero-point Energies -576.080322 Eh
Sum of electronic and thermal Energies -576.067416 Eh
Sum of electronic and thermal Enthalpies -576.066472 Eh
Sum of electronic and thermal Free Energies -576.119197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4874 1.2986 -4.0796 5.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1270 -77.6909 -71.8233 0.9730 -5.0469 2.2509

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