GENERAL INFO

Title: 000026269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 N 1 O 3
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: -1277.67013498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0959 1.2662 -0.3867 1.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7978 -126.0594 -113.4715 2.3311 4.1580 -0.7674

JOB |

Energies

Energy Value Units
SCF Done: -1277.67014004 Eh
Zero-point correction 0.186064 Eh
Thermal correction to Energy 0.201066 Eh
Thermal correction to Enthalpy 0.202010 Eh
Thermal correction to Gibbs Free Energy 0.142629 Eh
Sum of electronic and zero-point Energies -1277.484077 Eh
Sum of electronic and thermal Energies -1277.469074 Eh
Sum of electronic and thermal Enthalpies -1277.468130 Eh
Sum of electronic and thermal Free Energies -1277.527511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1092 1.2451 0.4466 1.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5754 -120.5457 -118.9613 -0.7630 3.7997 -6.2345

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