GENERAL INFO

Title: 000080000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 1
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: -938.305921403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9205 -6.1553 0.0076 6.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4363 -79.5898 -80.4224 -3.0243 0.0264 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -938.305944856 Eh
Zero-point correction 0.169685 Eh
Thermal correction to Energy 0.181001 Eh
Thermal correction to Enthalpy 0.181945 Eh
Thermal correction to Gibbs Free Energy 0.131822 Eh
Sum of electronic and zero-point Energies -938.136260 Eh
Sum of electronic and thermal Energies -938.124944 Eh
Sum of electronic and thermal Enthalpies -938.124000 Eh
Sum of electronic and thermal Free Energies -938.174123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6633 5.3064 0.0104 6.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9428 -78.6915 -80.4234 -1.4107 -0.0316 -0.0168

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