GENERAL INFO

Title: 000296248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.202663329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7796 0.0539 1.5925 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8032 -66.9026 -65.8125 -0.3620 -4.2036 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -465.202742392 Eh
Zero-point correction 0.234058 Eh
Thermal correction to Energy 0.245836 Eh
Thermal correction to Enthalpy 0.246780 Eh
Thermal correction to Gibbs Free Energy 0.197317 Eh
Sum of electronic and zero-point Energies -464.968685 Eh
Sum of electronic and thermal Energies -464.956907 Eh
Sum of electronic and thermal Enthalpies -464.955963 Eh
Sum of electronic and thermal Free Energies -465.005425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8210 -0.5118 -1.4299 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2390 -67.1658 -65.3050 1.9731 3.4455 -0.1584

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