GENERAL INFO

Title: 000244482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.683438810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 0.7723 1.4894 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6012 -95.1760 -100.7823 -3.1290 -2.9002 -0.3712

JOB |

Energies

Energy Value Units
SCF Done: -730.683377146 Eh
Zero-point correction 0.269989 Eh
Thermal correction to Energy 0.284824 Eh
Thermal correction to Enthalpy 0.285769 Eh
Thermal correction to Gibbs Free Energy 0.227480 Eh
Sum of electronic and zero-point Energies -730.413388 Eh
Sum of electronic and thermal Energies -730.398553 Eh
Sum of electronic and thermal Enthalpies -730.397608 Eh
Sum of electronic and thermal Free Energies -730.455897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 1.0218 -1.3212 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2902 -95.0620 -100.1363 3.6793 -2.5236 0.9867

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