GENERAL INFO

Title: 000052440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 2
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: -844.869474097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8164 -1.0281 -0.8634 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9002 -104.9486 -123.9980 8.2832 2.0492 7.0617

JOB |

Energies

Energy Value Units
SCF Done: -844.869466925 Eh
Zero-point correction 0.289805 Eh
Thermal correction to Energy 0.305781 Eh
Thermal correction to Enthalpy 0.306725 Eh
Thermal correction to Gibbs Free Energy 0.247038 Eh
Sum of electronic and zero-point Energies -844.579662 Eh
Sum of electronic and thermal Energies -844.563686 Eh
Sum of electronic and thermal Enthalpies -844.562742 Eh
Sum of electronic and thermal Free Energies -844.622429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8142 -1.0177 0.8804 2.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6282 -105.1565 -123.7328 -8.1307 1.9577 -7.4211

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