GENERAL INFO

Title: 000288809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClNO
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: -1361.69793902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8282 -3.9943 0.8934 4.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0455 -126.5075 -144.5534 7.6684 5.2517 -3.9286

JOB |

Energies

Energy Value Units
SCF Done: -1361.69787300 Eh
Zero-point correction 0.322882 Eh
Thermal correction to Energy 0.342810 Eh
Thermal correction to Enthalpy 0.343754 Eh
Thermal correction to Gibbs Free Energy 0.275983 Eh
Sum of electronic and zero-point Energies -1361.374991 Eh
Sum of electronic and thermal Energies -1361.355063 Eh
Sum of electronic and thermal Enthalpies -1361.354119 Eh
Sum of electronic and thermal Free Energies -1361.421890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2005 -3.8134 0.8453 4.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3851 -125.3199 -144.5895 4.5862 5.8251 -2.8551

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