GENERAL INFO

Title: 000074511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 2 O 1
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: -1264.73513098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1613 -2.5066 -1.2521 3.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9587 -149.6156 -123.0307 -1.7871 -3.9780 -1.7140

JOB |

Energies

Energy Value Units
SCF Done: -1264.73511743 Eh
Zero-point correction 0.319131 Eh
Thermal correction to Energy 0.337326 Eh
Thermal correction to Enthalpy 0.338271 Eh
Thermal correction to Gibbs Free Energy 0.271498 Eh
Sum of electronic and zero-point Energies -1264.415986 Eh
Sum of electronic and thermal Energies -1264.397791 Eh
Sum of electronic and thermal Enthalpies -1264.396847 Eh
Sum of electronic and thermal Free Energies -1264.463620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4360 2.2937 1.3695 3.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3911 -150.3282 -123.1477 -3.3989 3.7037 -3.6304

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