GENERAL INFO

Title: 000033989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1931.11067374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4273 -3.6031 -0.9121 10.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5153 -153.5322 -149.0191 -26.6019 5.9644 7.8027

JOB |

Energies

Energy Value Units
SCF Done: -1931.11065170 Eh
Zero-point correction 0.285842 Eh
Thermal correction to Energy 0.308954 Eh
Thermal correction to Enthalpy 0.309898 Eh
Thermal correction to Gibbs Free Energy 0.229384 Eh
Sum of electronic and zero-point Energies -1930.824810 Eh
Sum of electronic and thermal Energies -1930.801698 Eh
Sum of electronic and thermal Enthalpies -1930.800753 Eh
Sum of electronic and thermal Free Energies -1930.881268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2039 4.0575 -1.2248 10.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1633 -151.3352 -150.8496 -25.8564 -9.9300 -8.2493

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