GENERAL INFO

Title: 000147901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 1 N 1 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: -1631.83754342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5082 -3.2982 -2.9242 4.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4751 -187.2603 -168.7377 11.9548 6.4425 7.7335

JOB |

Energies

Energy Value Units
SCF Done: -1631.83759855 Eh
Zero-point correction 0.444386 Eh
Thermal correction to Energy 0.472691 Eh
Thermal correction to Enthalpy 0.473635 Eh
Thermal correction to Gibbs Free Energy 0.381405 Eh
Sum of electronic and zero-point Energies -1631.393213 Eh
Sum of electronic and thermal Energies -1631.364907 Eh
Sum of electronic and thermal Enthalpies -1631.363963 Eh
Sum of electronic and thermal Free Energies -1631.456194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -3.3490 2.7181 4.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5200 -185.8789 -169.7628 -10.2736 5.5024 -8.8651

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