GENERAL INFO

Title: 000016080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 F 1 N 3 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: -1613.01834570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 -0.1574 0.9745 0.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0316 -165.8035 -174.0095 8.0449 -15.0096 12.0583

JOB |

Energies

Energy Value Units
SCF Done: -1613.01837604 Eh
Zero-point correction 0.420832 Eh
Thermal correction to Energy 0.447261 Eh
Thermal correction to Enthalpy 0.448205 Eh
Thermal correction to Gibbs Free Energy 0.361908 Eh
Sum of electronic and zero-point Energies -1612.597544 Eh
Sum of electronic and thermal Energies -1612.571116 Eh
Sum of electronic and thermal Enthalpies -1612.570171 Eh
Sum of electronic and thermal Free Energies -1612.656468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0530 0.2287 -0.9601 0.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4610 -157.9455 -173.6517 -8.5847 18.5057 4.6635

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