GENERAL INFO

Title: 000116582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1456.22448922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -1.8272 -3.1764 3.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3299 -135.1964 -150.1367 -2.4127 0.9977 -1.7557

JOB |

Energies

Energy Value Units
SCF Done: -1456.22454954 Eh
Zero-point correction 0.365642 Eh
Thermal correction to Energy 0.389870 Eh
Thermal correction to Enthalpy 0.390814 Eh
Thermal correction to Gibbs Free Energy 0.312089 Eh
Sum of electronic and zero-point Energies -1455.858908 Eh
Sum of electronic and thermal Energies -1455.834680 Eh
Sum of electronic and thermal Enthalpies -1455.833736 Eh
Sum of electronic and thermal Free Energies -1455.912460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2025 -1.9300 3.1082 3.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1716 -134.1145 -149.5113 4.3123 1.4168 2.0341

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