GENERAL INFO

Title: 000247593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
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: -1152.98032551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2621 -1.1672 0.0049 1.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3491 -125.2867 -107.4090 8.8711 -0.0254 0.0552

JOB |

Energies

Energy Value Units
SCF Done: -1152.98024739 Eh
Zero-point correction 0.258148 Eh
Thermal correction to Energy 0.275498 Eh
Thermal correction to Enthalpy 0.276442 Eh
Thermal correction to Gibbs Free Energy 0.208830 Eh
Sum of electronic and zero-point Energies -1152.722100 Eh
Sum of electronic and thermal Energies -1152.704750 Eh
Sum of electronic and thermal Enthalpies -1152.703805 Eh
Sum of electronic and thermal Free Energies -1152.771418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3721 1.1364 -0.0010 1.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4450 -123.8114 -107.4092 11.9186 -0.0172 0.0358

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