GENERAL INFO

Title: 000153450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -843.686045399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1221 -1.7568 2.9101 3.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1149 -98.2306 -120.2350 6.5816 -13.0297 -2.9490

JOB |

Energies

Energy Value Units
SCF Done: -843.686074841 Eh
Zero-point correction 0.267420 Eh
Thermal correction to Energy 0.282897 Eh
Thermal correction to Enthalpy 0.283841 Eh
Thermal correction to Gibbs Free Energy 0.224935 Eh
Sum of electronic and zero-point Energies -843.418654 Eh
Sum of electronic and thermal Energies -843.403178 Eh
Sum of electronic and thermal Enthalpies -843.402234 Eh
Sum of electronic and thermal Free Energies -843.461140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0687 -1.9542 2.7833 3.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6971 -98.6601 -120.4249 7.2519 -12.1296 -0.8706

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