GENERAL INFO

Title: 000273156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O2
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: -1035.19079576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1045 1.0749 -0.3252 1.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2088 -134.8396 -146.3541 -0.8079 -0.5529 -4.5338

JOB |

Energies

Energy Value Units
SCF Done: -1035.19065010 Eh
Zero-point correction 0.319739 Eh
Thermal correction to Energy 0.338865 Eh
Thermal correction to Enthalpy 0.339810 Eh
Thermal correction to Gibbs Free Energy 0.271429 Eh
Sum of electronic and zero-point Energies -1034.870911 Eh
Sum of electronic and thermal Energies -1034.851785 Eh
Sum of electronic and thermal Enthalpies -1034.850840 Eh
Sum of electronic and thermal Free Energies -1034.919221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 1.1277 0.3170 1.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4789 -134.3828 -146.4953 0.0026 -0.7174 4.4004

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