GENERAL INFO

Title: 000190154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116608
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: -769.734659157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6093 0.1224 0.8282 2.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2385 -97.8218 -117.6006 3.5033 -2.4775 -3.3441

JOB |

Energies

Energy Value Units
SCF Done: -769.734638658 Eh
Zero-point correction 0.286411 Eh
Thermal correction to Energy 0.301061 Eh
Thermal correction to Enthalpy 0.302005 Eh
Thermal correction to Gibbs Free Energy 0.245192 Eh
Sum of electronic and zero-point Energies -769.448228 Eh
Sum of electronic and thermal Energies -769.433578 Eh
Sum of electronic and thermal Enthalpies -769.432634 Eh
Sum of electronic and thermal Free Energies -769.489447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6157 -0.1438 0.8039 2.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9115 -97.8511 -117.6843 3.3491 2.0595 3.1884

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