GENERAL INFO

Title: 000200591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 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: -1549.71503322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 -3.6135 -1.4242 3.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7928 -165.4225 -157.5840 -0.0689 -9.9153 -12.5706

JOB |

Energies

Energy Value Units
SCF Done: -1549.71498321 Eh
Zero-point correction 0.402900 Eh
Thermal correction to Energy 0.428198 Eh
Thermal correction to Enthalpy 0.429142 Eh
Thermal correction to Gibbs Free Energy 0.343196 Eh
Sum of electronic and zero-point Energies -1549.312083 Eh
Sum of electronic and thermal Energies -1549.286785 Eh
Sum of electronic and thermal Enthalpies -1549.285841 Eh
Sum of electronic and thermal Free Energies -1549.371788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3989 -3.8494 -0.5259 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0700 -170.4877 -152.6743 -1.7864 -9.1441 -8.7915

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