GENERAL INFO

Title: 000264866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18Cl2O
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: -1804.97719224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 4.4536 0.0036 4.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6610 -163.1603 -147.7244 -0.0215 14.3523 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -1804.97719904 Eh
Zero-point correction 0.325253 Eh
Thermal correction to Energy 0.347032 Eh
Thermal correction to Enthalpy 0.347976 Eh
Thermal correction to Gibbs Free Energy 0.271465 Eh
Sum of electronic and zero-point Energies -1804.651946 Eh
Sum of electronic and thermal Energies -1804.630167 Eh
Sum of electronic and thermal Enthalpies -1804.629223 Eh
Sum of electronic and thermal Free Energies -1804.705734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0075 4.4538 4.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2768 -146.1057 -163.6708 -15.8233 -0.0169 0.0188

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