GENERAL INFO

Title: 000263271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167789
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: -769.906956044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3938 3.6991 -1.4946 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7389 -128.2812 -94.7976 -1.4589 -0.7895 4.6169

JOB |

Energies

Energy Value Units
SCF Done: -769.906974746 Eh
Zero-point correction 0.298460 Eh
Thermal correction to Energy 0.315286 Eh
Thermal correction to Enthalpy 0.316230 Eh
Thermal correction to Gibbs Free Energy 0.252407 Eh
Sum of electronic and zero-point Energies -769.608515 Eh
Sum of electronic and thermal Energies -769.591689 Eh
Sum of electronic and thermal Enthalpies -769.590745 Eh
Sum of electronic and thermal Free Energies -769.654568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 -3.6710 -1.6110 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8486 -127.0893 -94.9406 1.0912 0.8061 -5.2768

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