GENERAL INFO

Title: 000223513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO
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: -1207.02027902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9398 -4.4612 1.3456 5.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1890 -124.9233 -113.5881 -10.1798 7.8671 -10.0635

JOB |

Energies

Energy Value Units
SCF Done: -1207.02024494 Eh
Zero-point correction 0.253908 Eh
Thermal correction to Energy 0.271613 Eh
Thermal correction to Enthalpy 0.272557 Eh
Thermal correction to Gibbs Free Energy 0.205090 Eh
Sum of electronic and zero-point Energies -1206.766337 Eh
Sum of electronic and thermal Energies -1206.748632 Eh
Sum of electronic and thermal Enthalpies -1206.747688 Eh
Sum of electronic and thermal Free Energies -1206.815155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9784 -4.6359 -0.2611 5.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4183 -118.3231 -121.3937 -13.9093 4.1536 -11.4958

Report data Creative Commons License
This HTML file Creative Commons License