GENERAL INFO

Title: 000037406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 3 N 1 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: -2281.82521416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1770 3.4892 0.3650 3.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3821 -165.4112 -150.8639 -6.0535 -13.4540 -2.2444

JOB |

Energies

Energy Value Units
SCF Done: -2281.82528798 Eh
Zero-point correction 0.339557 Eh
Thermal correction to Energy 0.364752 Eh
Thermal correction to Enthalpy 0.365696 Eh
Thermal correction to Gibbs Free Energy 0.281186 Eh
Sum of electronic and zero-point Energies -2281.485731 Eh
Sum of electronic and thermal Energies -2281.460536 Eh
Sum of electronic and thermal Enthalpies -2281.459592 Eh
Sum of electronic and thermal Free Energies -2281.544102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0624 3.5169 0.4412 3.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7880 -161.1660 -151.3559 -5.9499 -13.6885 -1.9026

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