GENERAL INFO

Title: 000188862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -999.264879139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6108 1.5978 -0.3361 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0399 -130.2035 -153.9029 -9.2980 1.5755 -1.4784

JOB |

Energies

Energy Value Units
SCF Done: -999.264880035 Eh
Zero-point correction 0.341978 Eh
Thermal correction to Energy 0.360544 Eh
Thermal correction to Enthalpy 0.361488 Eh
Thermal correction to Gibbs Free Energy 0.296337 Eh
Sum of electronic and zero-point Energies -998.922902 Eh
Sum of electronic and thermal Energies -998.904336 Eh
Sum of electronic and thermal Enthalpies -998.903392 Eh
Sum of electronic and thermal Free Energies -998.968543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5887 1.6105 0.3141 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3557 -129.8544 -153.9373 9.3773 1.4910 1.1694

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