GENERAL INFO

Title: 000047498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31323
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: -843.655964651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6954 -0.4709 -0.8496 1.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1780 -101.3119 -123.8857 -0.7465 4.5128 6.4925

JOB |

Energies

Energy Value Units
SCF Done: -843.655993157 Eh
Zero-point correction 0.266544 Eh
Thermal correction to Energy 0.282257 Eh
Thermal correction to Enthalpy 0.283201 Eh
Thermal correction to Gibbs Free Energy 0.223841 Eh
Sum of electronic and zero-point Energies -843.389449 Eh
Sum of electronic and thermal Energies -843.373736 Eh
Sum of electronic and thermal Enthalpies -843.372792 Eh
Sum of electronic and thermal Free Energies -843.432152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7141 0.4510 -0.8449 1.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0569 -101.3702 -123.7368 -0.9296 -4.4596 -6.7223

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