GENERAL INFO

Title: 000007156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1051.50359081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2677 0.0776 -0.3940 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7388 -98.4653 -90.3294 2.8980 -4.1004 -3.8312

JOB |

Energies

Energy Value Units
SCF Done: -1051.50361384 Eh
Zero-point correction 0.179519 Eh
Thermal correction to Energy 0.193052 Eh
Thermal correction to Enthalpy 0.193997 Eh
Thermal correction to Gibbs Free Energy 0.137509 Eh
Sum of electronic and zero-point Energies -1051.324095 Eh
Sum of electronic and thermal Energies -1051.310561 Eh
Sum of electronic and thermal Enthalpies -1051.309617 Eh
Sum of electronic and thermal Free Energies -1051.366105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 -0.1479 -0.1473 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1931 -99.9260 -89.5627 -0.8753 -1.3183 -0.2534

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