GENERAL INFO

Title: 000004616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 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: -1297.04665659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7243 4.0537 2.4168 4.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5995 -133.6432 -124.9289 16.1188 5.0303 4.2634

JOB |

Energies

Energy Value Units
SCF Done: -1297.04664682 Eh
Zero-point correction 0.226660 Eh
Thermal correction to Energy 0.243047 Eh
Thermal correction to Enthalpy 0.243991 Eh
Thermal correction to Gibbs Free Energy 0.182237 Eh
Sum of electronic and zero-point Energies -1296.819987 Eh
Sum of electronic and thermal Energies -1296.803600 Eh
Sum of electronic and thermal Enthalpies -1296.802656 Eh
Sum of electronic and thermal Free Energies -1296.864410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0520 -0.0820 -2.5245 4.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3607 -103.4065 -124.1264 9.0105 2.6151 6.0642

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