GENERAL INFO

Title: 000178109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 2 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: -1261.40999119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9173 1.9152 1.1293 2.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9580 -134.8272 -115.9386 -12.7158 5.2626 -2.5133

JOB |

Energies

Energy Value Units
SCF Done: -1261.40979770 Eh
Zero-point correction 0.268285 Eh
Thermal correction to Energy 0.284893 Eh
Thermal correction to Enthalpy 0.285837 Eh
Thermal correction to Gibbs Free Energy 0.222231 Eh
Sum of electronic and zero-point Energies -1261.141512 Eh
Sum of electronic and thermal Energies -1261.124905 Eh
Sum of electronic and thermal Enthalpies -1261.123961 Eh
Sum of electronic and thermal Free Energies -1261.187567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6801 2.0084 1.1356 2.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6927 -130.7218 -115.9656 -15.2190 5.0840 -3.0910

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