GENERAL INFO

Title: 000275821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O3
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: -1072.22006331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7691 -3.8384 0.0397 4.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0361 -144.1962 -140.4047 -17.3083 11.0128 -3.9751

JOB |

Energies

Energy Value Units
SCF Done: -1072.22009017 Eh
Zero-point correction 0.314413 Eh
Thermal correction to Energy 0.334773 Eh
Thermal correction to Enthalpy 0.335717 Eh
Thermal correction to Gibbs Free Energy 0.264190 Eh
Sum of electronic and zero-point Energies -1071.905677 Eh
Sum of electronic and thermal Energies -1071.885317 Eh
Sum of electronic and thermal Enthalpies -1071.884373 Eh
Sum of electronic and thermal Free Energies -1071.955900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2220 3.9728 0.7681 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1253 -147.6198 -142.6545 15.4378 -6.8821 -3.5702

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