GENERAL INFO

Title: 000000448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1087.40543088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5271 3.5922 4.3770 5.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0227 -84.7729 -88.0654 0.1268 -2.3842 2.8987

JOB |

Energies

Energy Value Units
SCF Done: -1087.40541218 Eh
Zero-point correction 0.156595 Eh
Thermal correction to Energy 0.169807 Eh
Thermal correction to Enthalpy 0.170751 Eh
Thermal correction to Gibbs Free Energy 0.113805 Eh
Sum of electronic and zero-point Energies -1087.248817 Eh
Sum of electronic and thermal Energies -1087.235605 Eh
Sum of electronic and thermal Enthalpies -1087.234661 Eh
Sum of electronic and thermal Free Energies -1087.291607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3757 5.4964 -0.4908 5.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3397 -83.6050 -89.1702 5.3607 -1.9027 1.1414

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