GENERAL INFO

Title: 000020128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 3
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: -577.469856109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7539 -0.1214 -1.2096 2.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3197 -77.1582 -71.7694 -0.4141 5.1394 2.6364

JOB |

Energies

Energy Value Units
SCF Done: -577.469921732 Eh
Zero-point correction 0.240474 Eh
Thermal correction to Energy 0.252578 Eh
Thermal correction to Enthalpy 0.253523 Eh
Thermal correction to Gibbs Free Energy 0.202046 Eh
Sum of electronic and zero-point Energies -577.229447 Eh
Sum of electronic and thermal Energies -577.217343 Eh
Sum of electronic and thermal Enthalpies -577.216399 Eh
Sum of electronic and thermal Free Energies -577.267876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7281 0.0125 1.2520 2.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7107 -77.5409 -71.2161 1.2177 5.2565 -2.0056

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