GENERAL INFO

Title: 000253757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158086
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: -731.884898339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6163 -3.6360 -1.4963 3.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4754 -100.7797 -105.0913 1.0497 -10.5153 -6.9114

JOB |

Energies

Energy Value Units
SCF Done: -731.884913152 Eh
Zero-point correction 0.293579 Eh
Thermal correction to Energy 0.308679 Eh
Thermal correction to Enthalpy 0.309623 Eh
Thermal correction to Gibbs Free Energy 0.251012 Eh
Sum of electronic and zero-point Energies -731.591334 Eh
Sum of electronic and thermal Energies -731.576234 Eh
Sum of electronic and thermal Enthalpies -731.575290 Eh
Sum of electronic and thermal Free Energies -731.633901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7075 3.6056 -1.5290 3.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1716 -100.5493 -105.7453 1.6742 9.9867 7.0654

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