GENERAL INFO

Title: 000253756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158087
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: -731.885134656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0707 -1.0266 0.6791 2.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0006 -97.6049 -101.9712 -24.5942 2.2913 1.5624

JOB |

Energies

Energy Value Units
SCF Done: -731.885131195 Eh
Zero-point correction 0.293261 Eh
Thermal correction to Energy 0.308376 Eh
Thermal correction to Enthalpy 0.309320 Eh
Thermal correction to Gibbs Free Energy 0.250667 Eh
Sum of electronic and zero-point Energies -731.591870 Eh
Sum of electronic and thermal Energies -731.576756 Eh
Sum of electronic and thermal Enthalpies -731.575811 Eh
Sum of electronic and thermal Free Energies -731.634465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0662 1.0311 0.6861 2.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6152 -97.7686 -101.9868 -24.6243 -2.3366 -1.6315

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