GENERAL INFO

Title: 000201491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 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: -1264.96982033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3406 1.7001 -0.5519 5.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3314 -127.9976 -129.7426 1.0437 -1.8412 -1.7083

JOB |

Energies

Energy Value Units
SCF Done: -1264.96986682 Eh
Zero-point correction 0.247348 Eh
Thermal correction to Energy 0.264759 Eh
Thermal correction to Enthalpy 0.265704 Eh
Thermal correction to Gibbs Free Energy 0.199364 Eh
Sum of electronic and zero-point Energies -1264.722519 Eh
Sum of electronic and thermal Energies -1264.705107 Eh
Sum of electronic and thermal Enthalpies -1264.704163 Eh
Sum of electronic and thermal Free Energies -1264.770503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2711 1.9842 0.0031 5.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7458 -127.9271 -130.8052 -1.1534 0.0252 -0.0918

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