GENERAL INFO

Title: 000062531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 3 O 1
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: -1356.86665734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7444 2.1154 0.0012 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4473 -132.2257 -141.3796 2.7056 0.0085 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1356.86674189 Eh
Zero-point correction 0.314259 Eh
Thermal correction to Energy 0.334555 Eh
Thermal correction to Enthalpy 0.335499 Eh
Thermal correction to Gibbs Free Energy 0.265589 Eh
Sum of electronic and zero-point Energies -1356.552483 Eh
Sum of electronic and thermal Energies -1356.532187 Eh
Sum of electronic and thermal Enthalpies -1356.531243 Eh
Sum of electronic and thermal Free Energies -1356.601153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8515 2.0749 0.0036 2.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3665 -131.3556 -141.3797 -2.2643 0.0045 0.0004

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