GENERAL INFO

Title: 000261181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Cl2N2O2
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: -1530.39688316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5402 0.3571 4.4315 4.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2491 -98.4357 -103.9448 -1.8682 1.9828 5.2001

JOB |

Energies

Energy Value Units
SCF Done: -1530.39687590 Eh
Zero-point correction 0.222262 Eh
Thermal correction to Energy 0.240377 Eh
Thermal correction to Enthalpy 0.241321 Eh
Thermal correction to Gibbs Free Energy 0.171101 Eh
Sum of electronic and zero-point Energies -1530.174614 Eh
Sum of electronic and thermal Energies -1530.156499 Eh
Sum of electronic and thermal Enthalpies -1530.155555 Eh
Sum of electronic and thermal Free Energies -1530.225775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2322 -1.2160 4.3043 4.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6562 -106.2557 -100.1201 6.4033 4.7387 0.5802

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