GENERAL INFO

Title: 000228763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.611588763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9087 -1.1190 1.1775 1.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3392 -75.7182 -76.2123 2.8481 -2.9800 3.5518

JOB |

Energies

Energy Value Units
SCF Done: -541.611563541 Eh
Zero-point correction 0.262767 Eh
Thermal correction to Energy 0.275655 Eh
Thermal correction to Enthalpy 0.276599 Eh
Thermal correction to Gibbs Free Energy 0.221497 Eh
Sum of electronic and zero-point Energies -541.348797 Eh
Sum of electronic and thermal Energies -541.335909 Eh
Sum of electronic and thermal Enthalpies -541.334965 Eh
Sum of electronic and thermal Free Energies -541.390067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8591 -1.5440 0.5850 1.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9999 -78.6837 -73.2926 3.3719 -1.1728 2.3607

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