GENERAL INFO

Title: 000094987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -883.863477717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5839 1.2340 -1.2893 3.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1856 -115.9013 -131.2828 7.1430 -9.9542 -7.9129

JOB |

Energies

Energy Value Units
SCF Done: -883.863491229 Eh
Zero-point correction 0.300980 Eh
Thermal correction to Energy 0.318423 Eh
Thermal correction to Enthalpy 0.319367 Eh
Thermal correction to Gibbs Free Energy 0.255049 Eh
Sum of electronic and zero-point Energies -883.562511 Eh
Sum of electronic and thermal Energies -883.545068 Eh
Sum of electronic and thermal Enthalpies -883.544124 Eh
Sum of electronic and thermal Free Energies -883.608442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 -1.2291 -0.9622 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0293 -114.7029 -134.1932 7.6083 7.8411 3.0470

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