GENERAL INFO

Title: 000051001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 Cl 1 N 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: -1538.02286688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2723 -2.6515 0.1942 2.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0114 -187.6744 -159.0448 8.7237 1.5727 -2.2760

JOB |

Energies

Energy Value Units
SCF Done: -1538.02287822 Eh
Zero-point correction 0.476561 Eh
Thermal correction to Energy 0.503466 Eh
Thermal correction to Enthalpy 0.504410 Eh
Thermal correction to Gibbs Free Energy 0.411674 Eh
Sum of electronic and zero-point Energies -1537.546317 Eh
Sum of electronic and thermal Energies -1537.519413 Eh
Sum of electronic and thermal Enthalpies -1537.518468 Eh
Sum of electronic and thermal Free Energies -1537.611204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 -2.5689 -0.0742 2.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5164 -178.4655 -159.1864 -9.8076 2.5556 2.4112

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