GENERAL INFO

Title: 000041218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 O 3
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: -1489.96956454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5939 1.7084 1.5599 3.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4684 -135.1706 -146.7220 26.5449 12.7885 0.3972

JOB |

Energies

Energy Value Units
SCF Done: -1489.96956250 Eh
Zero-point correction 0.312208 Eh
Thermal correction to Energy 0.335646 Eh
Thermal correction to Enthalpy 0.336590 Eh
Thermal correction to Gibbs Free Energy 0.255774 Eh
Sum of electronic and zero-point Energies -1489.657355 Eh
Sum of electronic and thermal Energies -1489.633917 Eh
Sum of electronic and thermal Enthalpies -1489.632973 Eh
Sum of electronic and thermal Free Energies -1489.713789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2295 0.5825 -1.1461 3.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9762 -117.6219 -146.0177 -7.1733 7.2951 -3.2534

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