GENERAL INFO

Title: 000075704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47864
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: -577.492331768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7099 4.3193 0.1619 4.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4514 -82.0453 -71.0128 -11.8591 -0.5050 -0.4921

JOB |

Energies

Energy Value Units
SCF Done: -577.492340306 Eh
Zero-point correction 0.236057 Eh
Thermal correction to Energy 0.250720 Eh
Thermal correction to Enthalpy 0.251664 Eh
Thermal correction to Gibbs Free Energy 0.191097 Eh
Sum of electronic and zero-point Energies -577.256284 Eh
Sum of electronic and thermal Energies -577.241620 Eh
Sum of electronic and thermal Enthalpies -577.240676 Eh
Sum of electronic and thermal Free Energies -577.301243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7150 -4.3214 0.0030 4.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5027 -82.2732 -70.9914 -11.9617 0.0505 -0.0064

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