GENERAL INFO

Title: 000251298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3
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: -692.806981361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8213 1.5727 -0.8464 1.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3814 -90.7162 -92.7978 0.8020 5.9982 2.9068

JOB |

Energies

Energy Value Units
SCF Done: -692.807002542 Eh
Zero-point correction 0.277086 Eh
Thermal correction to Energy 0.293641 Eh
Thermal correction to Enthalpy 0.294585 Eh
Thermal correction to Gibbs Free Energy 0.229828 Eh
Sum of electronic and zero-point Energies -692.529917 Eh
Sum of electronic and thermal Energies -692.513362 Eh
Sum of electronic and thermal Enthalpies -692.512417 Eh
Sum of electronic and thermal Free Energies -692.577174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9532 -1.5024 -0.8351 1.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2766 -90.2074 -91.3280 0.6462 -7.6708 -2.6671

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