GENERAL INFO

Title: 000038215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25051
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: -1051.49581321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9466 -0.2910 -1.2344 1.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6654 -97.2795 -88.1301 12.0544 7.8589 -1.2337

JOB |

Energies

Energy Value Units
SCF Done: -1051.49580932 Eh
Zero-point correction 0.180643 Eh
Thermal correction to Energy 0.193795 Eh
Thermal correction to Enthalpy 0.194739 Eh
Thermal correction to Gibbs Free Energy 0.138268 Eh
Sum of electronic and zero-point Energies -1051.315166 Eh
Sum of electronic and thermal Energies -1051.302014 Eh
Sum of electronic and thermal Enthalpies -1051.301070 Eh
Sum of electronic and thermal Free Energies -1051.357541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 0.7364 1.0394 1.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0419 -93.0109 -89.1206 -15.7167 -2.8294 0.6974

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