GENERAL INFO

Title: 000239441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.953584494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5178 -1.2957 -1.0201 1.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2616 -101.9934 -107.7935 -2.5340 -8.1451 -1.4349

JOB |

Energies

Energy Value Units
SCF Done: -769.953566111 Eh
Zero-point correction 0.298154 Eh
Thermal correction to Energy 0.315258 Eh
Thermal correction to Enthalpy 0.316202 Eh
Thermal correction to Gibbs Free Energy 0.249818 Eh
Sum of electronic and zero-point Energies -769.655412 Eh
Sum of electronic and thermal Energies -769.638308 Eh
Sum of electronic and thermal Enthalpies -769.637364 Eh
Sum of electronic and thermal Free Energies -769.703748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 1.3784 -0.9099 1.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4516 -102.1044 -106.8393 -2.6621 7.8741 2.1185

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