GENERAL INFO

Title: 000261698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2
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: -731.885431658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4195 1.7994 0.3539 2.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4038 -97.7305 -101.4158 3.1822 3.9391 -1.2816

JOB |

Energies

Energy Value Units
SCF Done: -731.885402264 Eh
Zero-point correction 0.293991 Eh
Thermal correction to Energy 0.308121 Eh
Thermal correction to Enthalpy 0.309065 Eh
Thermal correction to Gibbs Free Energy 0.252342 Eh
Sum of electronic and zero-point Energies -731.591411 Eh
Sum of electronic and thermal Energies -731.577282 Eh
Sum of electronic and thermal Enthalpies -731.576337 Eh
Sum of electronic and thermal Free Energies -731.633060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3394 1.8689 0.3017 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7684 -98.1802 -101.7224 3.3276 2.1809 -2.0770

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