GENERAL INFO

Title: 000023376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -615.561581715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 0.9101 2.9038 3.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8922 -83.7644 -78.7194 2.4475 8.8709 1.2552

JOB |

Energies

Energy Value Units
SCF Done: -615.561688088 Eh
Zero-point correction 0.244305 Eh
Thermal correction to Energy 0.258230 Eh
Thermal correction to Enthalpy 0.259174 Eh
Thermal correction to Gibbs Free Energy 0.201767 Eh
Sum of electronic and zero-point Energies -615.317383 Eh
Sum of electronic and thermal Energies -615.303458 Eh
Sum of electronic and thermal Enthalpies -615.302514 Eh
Sum of electronic and thermal Free Energies -615.359921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2686 -0.4870 -2.9949 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5006 -83.1002 -80.7152 4.5582 7.8274 1.7980

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