GENERAL INFO

Title: 000186889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 2
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: -1075.61544322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3251 -0.6174 -1.5340 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0238 -134.6784 -158.5869 -0.7253 7.3116 1.7030

JOB |

Energies

Energy Value Units
SCF Done: -1075.61530980 Eh
Zero-point correction 0.368392 Eh
Thermal correction to Energy 0.389984 Eh
Thermal correction to Enthalpy 0.390928 Eh
Thermal correction to Gibbs Free Energy 0.317545 Eh
Sum of electronic and zero-point Energies -1075.246918 Eh
Sum of electronic and thermal Energies -1075.225326 Eh
Sum of electronic and thermal Enthalpies -1075.224382 Eh
Sum of electronic and thermal Free Energies -1075.297764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2275 -0.7562 1.6149 2.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7340 -134.5094 -158.7253 2.1702 5.6691 -1.5615

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