GENERAL INFO

Title: 000292135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO4
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: -1241.02487091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8356 -2.6021 1.9567 3.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3748 -111.8555 -109.8161 -11.4372 7.9632 6.3661

JOB |

Energies

Energy Value Units
SCF Done: -1241.02483399 Eh
Zero-point correction 0.214606 Eh
Thermal correction to Energy 0.231325 Eh
Thermal correction to Enthalpy 0.232269 Eh
Thermal correction to Gibbs Free Energy 0.167970 Eh
Sum of electronic and zero-point Energies -1240.810228 Eh
Sum of electronic and thermal Energies -1240.793509 Eh
Sum of electronic and thermal Enthalpies -1240.792565 Eh
Sum of electronic and thermal Free Energies -1240.856864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7801 -3.2116 0.6139 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9981 -113.2413 -104.6317 -14.4215 3.1123 1.3478

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