GENERAL INFO

Title: 000298708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.309396828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8373 -1.2108 0.4059 1.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8780 -97.4259 -101.7964 0.8078 -0.5582 -1.2962

JOB |

Energies

Energy Value Units
SCF Done: -660.309437968 Eh
Zero-point correction 0.352441 Eh
Thermal correction to Energy 0.371209 Eh
Thermal correction to Enthalpy 0.372154 Eh
Thermal correction to Gibbs Free Energy 0.302366 Eh
Sum of electronic and zero-point Energies -659.956997 Eh
Sum of electronic and thermal Energies -659.938229 Eh
Sum of electronic and thermal Enthalpies -659.937284 Eh
Sum of electronic and thermal Free Energies -660.007072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8336 -1.2794 0.0068 1.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3018 -97.1241 -102.1337 -1.2729 -0.2384 -0.1582

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