GENERAL INFO

Title: 000082576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52238
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: -1203.72499828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4149 -0.4544 0.0710 4.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2038 -112.9968 -111.7285 -3.0316 -3.3144 -5.2205

JOB |

Energies

Energy Value Units
SCF Done: -1203.72497460 Eh
Zero-point correction 0.204346 Eh
Thermal correction to Energy 0.219421 Eh
Thermal correction to Enthalpy 0.220366 Eh
Thermal correction to Gibbs Free Energy 0.160767 Eh
Sum of electronic and zero-point Energies -1203.520629 Eh
Sum of electronic and thermal Energies -1203.505553 Eh
Sum of electronic and thermal Enthalpies -1203.504609 Eh
Sum of electronic and thermal Free Energies -1203.564207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4007 0.5753 0.0607 4.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8996 -114.4848 -110.7854 -4.1545 2.7808 5.0960

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