GENERAL INFO

Title: 000037458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -844.571796554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4464 -3.0247 0.6255 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6082 -113.7577 -125.1814 14.0682 -3.4973 2.7194

JOB |

Energies

Energy Value Units
SCF Done: -844.571798692 Eh
Zero-point correction 0.275473 Eh
Thermal correction to Energy 0.290151 Eh
Thermal correction to Enthalpy 0.291095 Eh
Thermal correction to Gibbs Free Energy 0.234084 Eh
Sum of electronic and zero-point Energies -844.296326 Eh
Sum of electronic and thermal Energies -844.281648 Eh
Sum of electronic and thermal Enthalpies -844.280704 Eh
Sum of electronic and thermal Free Energies -844.337715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4235 3.0228 -0.6503 3.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3058 -113.8669 -125.2315 -13.6780 3.4747 2.6622

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