GENERAL INFO

Title: 000264472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17ClO
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: -1458.62162621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4456 -1.5025 -4.1321 4.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3538 -142.8425 -160.4773 4.6042 11.8277 -1.4539

JOB |

Energies

Energy Value Units
SCF Done: -1458.62156275 Eh
Zero-point correction 0.331272 Eh
Thermal correction to Energy 0.352432 Eh
Thermal correction to Enthalpy 0.353377 Eh
Thermal correction to Gibbs Free Energy 0.277587 Eh
Sum of electronic and zero-point Energies -1458.290290 Eh
Sum of electronic and thermal Energies -1458.269130 Eh
Sum of electronic and thermal Enthalpies -1458.268186 Eh
Sum of electronic and thermal Free Energies -1458.343976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 -1.6050 -4.1140 4.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6888 -149.8233 -152.4375 7.9327 10.5707 -5.6530

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