GENERAL INFO

Title: 000091069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 Cl 1 N 2 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: -1611.96904969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9659 -1.8566 1.2350 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8494 -165.0083 -176.2400 14.4319 -5.2132 3.1564

JOB |

Energies

Energy Value Units
SCF Done: -1611.96905408 Eh
Zero-point correction 0.459657 Eh
Thermal correction to Energy 0.486095 Eh
Thermal correction to Enthalpy 0.487039 Eh
Thermal correction to Gibbs Free Energy 0.396488 Eh
Sum of electronic and zero-point Energies -1611.509397 Eh
Sum of electronic and thermal Energies -1611.482959 Eh
Sum of electronic and thermal Enthalpies -1611.482015 Eh
Sum of electronic and thermal Free Energies -1611.572566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0407 1.9592 0.9908 2.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1128 -164.5452 -175.1634 12.8774 2.3276 -3.7396

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