GENERAL INFO

Title: 000295301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClNO2
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: -1322.64325735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2745 -3.7453 0.1502 6.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2813 -133.9268 -124.8877 7.3524 0.3039 0.7325

JOB |

Energies

Energy Value Units
SCF Done: -1322.64333415 Eh
Zero-point correction 0.308131 Eh
Thermal correction to Energy 0.328945 Eh
Thermal correction to Enthalpy 0.329889 Eh
Thermal correction to Gibbs Free Energy 0.254711 Eh
Sum of electronic and zero-point Energies -1322.335203 Eh
Sum of electronic and thermal Energies -1322.314389 Eh
Sum of electronic and thermal Enthalpies -1322.313445 Eh
Sum of electronic and thermal Free Energies -1322.388624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1298 3.9436 0.0616 6.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2872 -133.1757 -125.1690 8.3412 1.3406 -1.9011

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