GENERAL INFO

Title: 000294141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO2
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: -1090.67108745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4506 1.5129 -0.4322 2.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5541 -92.3027 -95.8118 1.2248 -6.6094 2.7146

JOB |

Energies

Energy Value Units
SCF Done: -1090.67104846 Eh
Zero-point correction 0.206481 Eh
Thermal correction to Energy 0.220285 Eh
Thermal correction to Enthalpy 0.221229 Eh
Thermal correction to Gibbs Free Energy 0.163522 Eh
Sum of electronic and zero-point Energies -1090.464567 Eh
Sum of electronic and thermal Energies -1090.450763 Eh
Sum of electronic and thermal Enthalpies -1090.449819 Eh
Sum of electronic and thermal Free Energies -1090.507527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4306 1.1411 1.1267 2.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7541 -90.8499 -97.3222 1.9169 -6.7114 0.3427

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