GENERAL INFO

Title: 000187338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 1
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: -769.748148609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2666 2.5141 0.3100 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9418 -99.2327 -113.6394 13.6952 1.6394 -0.5542

JOB |

Energies

Energy Value Units
SCF Done: -769.748157775 Eh
Zero-point correction 0.285484 Eh
Thermal correction to Energy 0.300528 Eh
Thermal correction to Enthalpy 0.301472 Eh
Thermal correction to Gibbs Free Energy 0.243697 Eh
Sum of electronic and zero-point Energies -769.462674 Eh
Sum of electronic and thermal Energies -769.447630 Eh
Sum of electronic and thermal Enthalpies -769.446686 Eh
Sum of electronic and thermal Free Energies -769.504461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2378 2.5507 0.3124 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1962 -99.6192 -113.6441 13.7913 1.6158 -0.6099

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