GENERAL INFO

Title: 000285021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO
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: -1128.60401548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8424 -0.4537 0.0008 0.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7409 -95.8608 -109.5298 19.6495 -0.0016 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1128.60395270 Eh
Zero-point correction 0.202215 Eh
Thermal correction to Energy 0.215557 Eh
Thermal correction to Enthalpy 0.216501 Eh
Thermal correction to Gibbs Free Energy 0.162094 Eh
Sum of electronic and zero-point Energies -1128.401737 Eh
Sum of electronic and thermal Energies -1128.388396 Eh
Sum of electronic and thermal Enthalpies -1128.387452 Eh
Sum of electronic and thermal Free Energies -1128.441859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 -0.2703 -0.0008 0.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8019 -88.4596 -109.5273 -15.7035 -0.0026 -0.0031

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