GENERAL INFO

Title: 000026417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 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: -1648.87260969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4527 1.9469 0.2035 6.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4607 -166.4480 -181.7893 7.5176 -5.0344 -6.0401

JOB |

Energies

Energy Value Units
SCF Done: -1648.87258651 Eh
Zero-point correction 0.443506 Eh
Thermal correction to Energy 0.469298 Eh
Thermal correction to Enthalpy 0.470242 Eh
Thermal correction to Gibbs Free Energy 0.382770 Eh
Sum of electronic and zero-point Energies -1648.429081 Eh
Sum of electronic and thermal Energies -1648.403288 Eh
Sum of electronic and thermal Enthalpies -1648.402344 Eh
Sum of electronic and thermal Free Energies -1648.489816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4800 -1.7056 0.7506 6.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4563 -164.1484 -183.6618 7.5942 2.8001 2.1587

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