GENERAL INFO

Title: 000229994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141179
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: -577.462481948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3490 0.4004 0.3666 1.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4947 -72.5440 -77.1683 -5.5908 -5.2899 -2.1093

JOB |

Energies

Energy Value Units
SCF Done: -577.462477350 Eh
Zero-point correction 0.235266 Eh
Thermal correction to Energy 0.250196 Eh
Thermal correction to Enthalpy 0.251140 Eh
Thermal correction to Gibbs Free Energy 0.191464 Eh
Sum of electronic and zero-point Energies -577.227211 Eh
Sum of electronic and thermal Energies -577.212281 Eh
Sum of electronic and thermal Enthalpies -577.211337 Eh
Sum of electronic and thermal Free Energies -577.271013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 -0.2578 0.5192 1.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6474 -76.0218 -74.1578 4.3869 -6.0938 2.8748

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