GENERAL INFO

Title: 000091012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 Cl 1 N 2 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: -1726.34615401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4530 -0.3656 0.8304 1.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9868 -182.4582 -180.9432 20.9643 -10.8749 0.5494

JOB |

Energies

Energy Value Units
SCF Done: -1726.34604413 Eh
Zero-point correction 0.490469 Eh
Thermal correction to Energy 0.518764 Eh
Thermal correction to Enthalpy 0.519708 Eh
Thermal correction to Gibbs Free Energy 0.427072 Eh
Sum of electronic and zero-point Energies -1725.855575 Eh
Sum of electronic and thermal Energies -1725.827280 Eh
Sum of electronic and thermal Enthalpies -1725.826336 Eh
Sum of electronic and thermal Free Energies -1725.918972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4768 0.5024 -0.7072 1.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5795 -181.3229 -180.5227 -21.4001 5.0104 -0.4236

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