GENERAL INFO

Title: 000037339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1204.85852281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9397 3.2341 0.7607 5.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2301 -109.1259 -107.7248 -0.7032 2.0967 2.3371

JOB |

Energies

Energy Value Units
SCF Done: -1204.85856746 Eh
Zero-point correction 0.223721 Eh
Thermal correction to Energy 0.240579 Eh
Thermal correction to Enthalpy 0.241523 Eh
Thermal correction to Gibbs Free Energy 0.176688 Eh
Sum of electronic and zero-point Energies -1204.634846 Eh
Sum of electronic and thermal Energies -1204.617989 Eh
Sum of electronic and thermal Enthalpies -1204.617045 Eh
Sum of electronic and thermal Free Energies -1204.681879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0319 2.2931 2.2465 5.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5895 -105.9757 -111.4108 -0.4359 2.1782 0.5837

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