GENERAL INFO

Title: 000206058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClNO3
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: -1320.48603186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5337 -0.5694 1.0190 2.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1499 -121.3954 -119.3501 -6.5895 0.8310 0.3996

JOB |

Energies

Energy Value Units
SCF Done: -1320.48598702 Eh
Zero-point correction 0.276707 Eh
Thermal correction to Energy 0.296656 Eh
Thermal correction to Enthalpy 0.297600 Eh
Thermal correction to Gibbs Free Energy 0.226176 Eh
Sum of electronic and zero-point Energies -1320.209280 Eh
Sum of electronic and thermal Energies -1320.189332 Eh
Sum of electronic and thermal Enthalpies -1320.188387 Eh
Sum of electronic and thermal Free Energies -1320.259811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5266 -0.1042 -1.1784 2.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3489 -120.4553 -120.4547 4.5512 -4.1349 0.9693

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