GENERAL INFO

Title: 000039652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1377.93061827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1587 -3.5190 3.2159 4.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2833 -127.1987 -141.3619 6.6257 -5.8164 -8.3574

JOB |

Energies

Energy Value Units
SCF Done: -1377.93059493 Eh
Zero-point correction 0.329515 Eh
Thermal correction to Energy 0.348557 Eh
Thermal correction to Enthalpy 0.349501 Eh
Thermal correction to Gibbs Free Energy 0.280100 Eh
Sum of electronic and zero-point Energies -1377.601080 Eh
Sum of electronic and thermal Energies -1377.582038 Eh
Sum of electronic and thermal Enthalpies -1377.581094 Eh
Sum of electronic and thermal Free Energies -1377.650495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 4.0873 -2.4395 4.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5096 -121.1450 -144.3070 -3.1179 3.4228 -5.7658

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