GENERAL INFO

Title: 000154908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 N 1 O 2
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: -1203.61782526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4604 2.5450 -0.0649 6.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1542 -101.0237 -115.7507 -5.3493 0.8018 -0.6939

JOB |

Energies

Energy Value Units
SCF Done: -1203.61786877 Eh
Zero-point correction 0.202898 Eh
Thermal correction to Energy 0.218236 Eh
Thermal correction to Enthalpy 0.219180 Eh
Thermal correction to Gibbs Free Energy 0.157575 Eh
Sum of electronic and zero-point Energies -1203.414971 Eh
Sum of electronic and thermal Energies -1203.399633 Eh
Sum of electronic and thermal Enthalpies -1203.398689 Eh
Sum of electronic and thermal Free Energies -1203.460293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3253 2.8181 0.0036 6.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3693 -99.7594 -115.7773 2.3469 0.0109 -0.0066

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