GENERAL INFO

Title: 000170144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1091.92704985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0769 -0.8257 -2.8432 4.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0170 -83.8463 -93.8657 2.5848 3.2176 -5.2941

JOB |

Energies

Energy Value Units
SCF Done: -1091.92698409 Eh
Zero-point correction 0.229995 Eh
Thermal correction to Energy 0.245954 Eh
Thermal correction to Enthalpy 0.246898 Eh
Thermal correction to Gibbs Free Energy 0.183634 Eh
Sum of electronic and zero-point Energies -1091.696989 Eh
Sum of electronic and thermal Energies -1091.681030 Eh
Sum of electronic and thermal Enthalpies -1091.680086 Eh
Sum of electronic and thermal Free Energies -1091.743350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5399 0.9612 -2.1857 4.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1770 -86.7464 -96.9628 7.6573 4.4427 -6.4324

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