GENERAL INFO

Title: 000107126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -694.065702049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 1.7014 2.5225 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4879 -94.5133 -93.6566 5.5552 6.3134 -10.6694

JOB |

Energies

Energy Value Units
SCF Done: -694.065697013 Eh
Zero-point correction 0.299527 Eh
Thermal correction to Energy 0.316492 Eh
Thermal correction to Enthalpy 0.317436 Eh
Thermal correction to Gibbs Free Energy 0.251935 Eh
Sum of electronic and zero-point Energies -693.766170 Eh
Sum of electronic and thermal Energies -693.749205 Eh
Sum of electronic and thermal Enthalpies -693.748261 Eh
Sum of electronic and thermal Free Energies -693.813762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1381 1.7541 2.4476 3.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7992 -95.3267 -93.5908 5.5208 6.1515 -10.9929

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