GENERAL INFO

Title: 000228875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154213
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: -541.612166531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3216 1.3179 -0.5201 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2257 -80.0360 -73.6245 -1.6788 1.3271 1.8586

JOB |

Energies

Energy Value Units
SCF Done: -541.612174255 Eh
Zero-point correction 0.263057 Eh
Thermal correction to Energy 0.276553 Eh
Thermal correction to Enthalpy 0.277497 Eh
Thermal correction to Gibbs Free Energy 0.220844 Eh
Sum of electronic and zero-point Energies -541.349117 Eh
Sum of electronic and thermal Energies -541.335621 Eh
Sum of electronic and thermal Enthalpies -541.334677 Eh
Sum of electronic and thermal Free Energies -541.391331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3160 1.2944 0.5790 1.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1931 -79.8882 -73.8486 1.6191 1.3528 -2.1641

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