GENERAL INFO

Title: 000075712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47875
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: -615.554864876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8878 1.9458 -2.3363 4.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6907 -75.0724 -79.1693 -8.7242 6.3534 2.1790

JOB |

Energies

Energy Value Units
SCF Done: -615.554850911 Eh
Zero-point correction 0.245904 Eh
Thermal correction to Energy 0.258920 Eh
Thermal correction to Enthalpy 0.259864 Eh
Thermal correction to Gibbs Free Energy 0.206319 Eh
Sum of electronic and zero-point Energies -615.308947 Eh
Sum of electronic and thermal Energies -615.295931 Eh
Sum of electronic and thermal Enthalpies -615.294987 Eh
Sum of electronic and thermal Free Energies -615.348532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0391 3.8520 2.3163 4.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7869 -85.7278 -78.9647 -9.2041 -2.1374 -6.5383

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