GENERAL INFO

Title: 000043717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -920.736985585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0311 1.6021 0.5556 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1221 -123.5610 -138.7997 1.1215 -0.9215 -4.7804

JOB |

Energies

Energy Value Units
SCF Done: -920.737034366 Eh
Zero-point correction 0.287709 Eh
Thermal correction to Energy 0.303815 Eh
Thermal correction to Enthalpy 0.304760 Eh
Thermal correction to Gibbs Free Energy 0.244367 Eh
Sum of electronic and zero-point Energies -920.449326 Eh
Sum of electronic and thermal Energies -920.433219 Eh
Sum of electronic and thermal Enthalpies -920.432275 Eh
Sum of electronic and thermal Free Energies -920.492667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9728 -1.6381 -0.5560 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1831 -123.4619 -138.7902 -0.5082 1.0811 -4.7050

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