GENERAL INFO

Title: 000286668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O2
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: -1036.29106469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1773 -0.7181 1.5443 2.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2675 -142.0786 -140.5304 -3.4822 -7.8871 2.1132

JOB |

Energies

Energy Value Units
SCF Done: -1036.29101698 Eh
Zero-point correction 0.337432 Eh
Thermal correction to Energy 0.358329 Eh
Thermal correction to Enthalpy 0.359273 Eh
Thermal correction to Gibbs Free Energy 0.284050 Eh
Sum of electronic and zero-point Energies -1035.953585 Eh
Sum of electronic and thermal Energies -1035.932688 Eh
Sum of electronic and thermal Enthalpies -1035.931744 Eh
Sum of electronic and thermal Free Energies -1036.006967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2214 0.3734 -1.6017 2.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4146 -141.4712 -141.0631 4.3550 7.6249 2.2399

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