GENERAL INFO

Title: 000297405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO
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: -1130.90581556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8357 2.4193 2.2123 3.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6284 -104.5706 -111.0905 -2.2678 10.3641 -4.6508

JOB |

Energies

Energy Value Units
SCF Done: -1130.90580932 Eh
Zero-point correction 0.246423 Eh
Thermal correction to Energy 0.260840 Eh
Thermal correction to Enthalpy 0.261784 Eh
Thermal correction to Gibbs Free Energy 0.203992 Eh
Sum of electronic and zero-point Energies -1130.659386 Eh
Sum of electronic and thermal Energies -1130.644969 Eh
Sum of electronic and thermal Enthalpies -1130.644025 Eh
Sum of electronic and thermal Free Energies -1130.701818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8513 0.1456 3.2711 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4740 -104.0619 -112.1024 -9.4309 -5.0190 -4.6072

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