GENERAL INFO

Title: 000153293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 3
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: -1072.19308477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1254 -2.9692 1.8384 3.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8132 -119.9800 -158.5338 17.0137 -13.0085 8.4613

JOB |

Energies

Energy Value Units
SCF Done: -1072.19310822 Eh
Zero-point correction 0.316706 Eh
Thermal correction to Energy 0.335970 Eh
Thermal correction to Enthalpy 0.336915 Eh
Thermal correction to Gibbs Free Energy 0.269043 Eh
Sum of electronic and zero-point Energies -1071.876402 Eh
Sum of electronic and thermal Energies -1071.857138 Eh
Sum of electronic and thermal Enthalpies -1071.856194 Eh
Sum of electronic and thermal Free Energies -1071.924065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1887 2.9265 1.9006 3.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1765 -120.6596 -158.6770 16.2351 13.1067 -7.9201

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