GENERAL INFO

Title: 000208613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 N 2 O 1
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: -1644.45095460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2264 2.7469 -0.7182 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8473 -120.0796 -129.8639 14.1584 0.4639 -1.3526

JOB |

Energies

Energy Value Units
SCF Done: -1644.45090830 Eh
Zero-point correction 0.229980 Eh
Thermal correction to Energy 0.247355 Eh
Thermal correction to Enthalpy 0.248299 Eh
Thermal correction to Gibbs Free Energy 0.182900 Eh
Sum of electronic and zero-point Energies -1644.220929 Eh
Sum of electronic and thermal Energies -1644.203553 Eh
Sum of electronic and thermal Enthalpies -1644.202609 Eh
Sum of electronic and thermal Free Energies -1644.268008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1835 -2.8137 0.4025 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7503 -121.3442 -130.5380 10.6669 -2.8966 -0.3023

Report data Creative Commons License
This HTML file Creative Commons License