GENERAL INFO

Title: 000081550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 1 N 1 O 5
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: -1700.32372200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 -5.3061 0.7617 5.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3257 -151.3752 -174.6522 19.1897 12.7465 -13.3537

JOB |

Energies

Energy Value Units
SCF Done: -1700.32370295 Eh
Zero-point correction 0.343812 Eh
Thermal correction to Energy 0.370231 Eh
Thermal correction to Enthalpy 0.371175 Eh
Thermal correction to Gibbs Free Energy 0.285327 Eh
Sum of electronic and zero-point Energies -1699.979891 Eh
Sum of electronic and thermal Energies -1699.953472 Eh
Sum of electronic and thermal Enthalpies -1699.952528 Eh
Sum of electronic and thermal Free Energies -1700.038376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2769 5.2515 -0.7567 5.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4616 -149.0563 -173.9572 -17.3865 -14.4193 -11.5683

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