GENERAL INFO

Title: 000062970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 2 N 1 O 4
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: -1970.38398586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2441 -1.1407 -0.0378 1.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3040 -162.0618 -159.4608 -0.5108 4.8742 -6.4604

JOB |

Energies

Energy Value Units
SCF Done: -1970.38401516 Eh
Zero-point correction 0.309560 Eh
Thermal correction to Energy 0.335930 Eh
Thermal correction to Enthalpy 0.336874 Eh
Thermal correction to Gibbs Free Energy 0.250094 Eh
Sum of electronic and zero-point Energies -1970.074455 Eh
Sum of electronic and thermal Energies -1970.048085 Eh
Sum of electronic and thermal Enthalpies -1970.047141 Eh
Sum of electronic and thermal Free Energies -1970.133921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9086 -0.7132 0.1643 1.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5167 -153.1024 -157.7417 14.9121 5.4412 -2.9292

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