GENERAL INFO

Title: 000295292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189993
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: -1299.46153712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3405 -5.2955 -0.3107 7.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4246 -108.8086 -130.7087 -5.1830 -0.3612 1.0926

JOB |

Energies

Energy Value Units
SCF Done: -1299.46156339 Eh
Zero-point correction 0.271269 Eh
Thermal correction to Energy 0.290068 Eh
Thermal correction to Enthalpy 0.291012 Eh
Thermal correction to Gibbs Free Energy 0.221421 Eh
Sum of electronic and zero-point Energies -1299.190295 Eh
Sum of electronic and thermal Energies -1299.171495 Eh
Sum of electronic and thermal Enthalpies -1299.170551 Eh
Sum of electronic and thermal Free Energies -1299.240142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5203 5.1167 -0.0181 7.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5341 -109.8018 -130.7602 -7.5579 -0.1180 -0.1852

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