GENERAL INFO

Title: 000248135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO3
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: -1167.09143607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2405 -5.3296 0.4703 5.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5217 -104.8547 -102.5410 -7.8037 -2.8256 -0.4334

JOB |

Energies

Energy Value Units
SCF Done: -1167.09140619 Eh
Zero-point correction 0.235215 Eh
Thermal correction to Energy 0.251781 Eh
Thermal correction to Enthalpy 0.252725 Eh
Thermal correction to Gibbs Free Energy 0.189443 Eh
Sum of electronic and zero-point Energies -1166.856191 Eh
Sum of electronic and thermal Energies -1166.839625 Eh
Sum of electronic and thermal Enthalpies -1166.838681 Eh
Sum of electronic and thermal Free Energies -1166.901964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1665 5.3129 0.6534 5.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5433 -102.4747 -102.7092 -6.7026 2.6175 -0.0202

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