GENERAL INFO

Title: 000295938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.280041442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5829 0.1431 -0.4879 0.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2869 -63.2890 -66.7195 -2.6481 -6.0541 -3.2577

JOB |

Energies

Energy Value Units
SCF Done: -464.280150456 Eh
Zero-point correction 0.229270 Eh
Thermal correction to Energy 0.240447 Eh
Thermal correction to Enthalpy 0.241392 Eh
Thermal correction to Gibbs Free Energy 0.193671 Eh
Sum of electronic and zero-point Energies -464.050881 Eh
Sum of electronic and thermal Energies -464.039703 Eh
Sum of electronic and thermal Enthalpies -464.038759 Eh
Sum of electronic and thermal Free Energies -464.086479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 0.0837 0.4760 0.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0023 -63.6678 -63.5152 5.8466 -5.4645 2.1597

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