GENERAL INFO

Title: 000289496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO5
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: -1429.06749800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5473 -0.6631 1.9049 4.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7575 -126.9309 -121.5035 -3.6817 14.8108 -4.0188

JOB |

Energies

Energy Value Units
SCF Done: -1429.06748947 Eh
Zero-point correction 0.215226 Eh
Thermal correction to Energy 0.233761 Eh
Thermal correction to Enthalpy 0.234705 Eh
Thermal correction to Gibbs Free Energy 0.164893 Eh
Sum of electronic and zero-point Energies -1428.852263 Eh
Sum of electronic and thermal Energies -1428.833728 Eh
Sum of electronic and thermal Enthalpies -1428.832784 Eh
Sum of electronic and thermal Free Energies -1428.902596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6681 -1.7880 -0.0006 4.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7488 -117.0340 -128.8861 10.1965 -0.1079 -0.0485

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