GENERAL INFO

Title: 000274466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.459482115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4303 1.1383 1.0597 2.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8846 -64.7170 -76.5483 -0.9012 -0.1008 3.6161

JOB |

Energies

Energy Value Units
SCF Done: -577.459473660 Eh
Zero-point correction 0.239446 Eh
Thermal correction to Energy 0.252002 Eh
Thermal correction to Enthalpy 0.252946 Eh
Thermal correction to Gibbs Free Energy 0.201115 Eh
Sum of electronic and zero-point Energies -577.220028 Eh
Sum of electronic and thermal Energies -577.207472 Eh
Sum of electronic and thermal Enthalpies -577.206528 Eh
Sum of electronic and thermal Free Energies -577.258358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3994 -1.2142 -1.0457 2.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7183 -64.5041 -76.8471 0.7299 0.2177 3.0103

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