GENERAL INFO

Title: 000295130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O2
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: -1299.45510727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3254 -3.9618 -0.0013 4.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9309 -113.6776 -130.6808 -21.2020 -0.0051 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1299.45505607 Eh
Zero-point correction 0.270027 Eh
Thermal correction to Energy 0.289337 Eh
Thermal correction to Enthalpy 0.290282 Eh
Thermal correction to Gibbs Free Energy 0.219977 Eh
Sum of electronic and zero-point Energies -1299.185029 Eh
Sum of electronic and thermal Energies -1299.165719 Eh
Sum of electronic and thermal Enthalpies -1299.164774 Eh
Sum of electronic and thermal Free Energies -1299.235079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2212 -4.0212 0.0013 4.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5850 -113.4934 -130.6800 22.3351 -0.0050 -0.0049

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