GENERAL INFO

Title: 000234442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2O
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: -1259.96918554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8981 0.0329 0.0331 1.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7601 -125.2320 -127.8266 -1.8640 1.6972 -1.4669

JOB |

Energies

Energy Value Units
SCF Done: -1259.96916583 Eh
Zero-point correction 0.228451 Eh
Thermal correction to Energy 0.244584 Eh
Thermal correction to Enthalpy 0.245528 Eh
Thermal correction to Gibbs Free Energy 0.182533 Eh
Sum of electronic and zero-point Energies -1259.740715 Eh
Sum of electronic and thermal Energies -1259.724582 Eh
Sum of electronic and thermal Enthalpies -1259.723638 Eh
Sum of electronic and thermal Free Energies -1259.786633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8943 -0.1282 -0.0054 1.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6203 -123.9786 -128.4976 5.6489 0.0827 -0.0035

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