GENERAL INFO

Title: 000239618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30ClNO2
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: -1520.10928290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0853 2.9852 -1.2090 4.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1384 -173.7350 -166.0675 27.8255 -12.3960 2.8631

JOB |

Energies

Energy Value Units
SCF Done: -1520.10923747 Eh
Zero-point correction 0.471722 Eh
Thermal correction to Energy 0.500077 Eh
Thermal correction to Enthalpy 0.501022 Eh
Thermal correction to Gibbs Free Energy 0.407542 Eh
Sum of electronic and zero-point Energies -1519.637516 Eh
Sum of electronic and thermal Energies -1519.609160 Eh
Sum of electronic and thermal Enthalpies -1519.608216 Eh
Sum of electronic and thermal Free Energies -1519.701695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1497 -3.1574 0.0619 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1183 -172.2751 -165.1816 30.8792 0.3697 0.9492

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