GENERAL INFO

Title: 000233443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO3
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: -1205.15962183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8459 -0.5514 1.8486 2.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9172 -110.0425 -107.3092 12.0544 -0.0553 1.8222

JOB |

Energies

Energy Value Units
SCF Done: -1205.15962750 Eh
Zero-point correction 0.240400 Eh
Thermal correction to Energy 0.258124 Eh
Thermal correction to Enthalpy 0.259068 Eh
Thermal correction to Gibbs Free Energy 0.189629 Eh
Sum of electronic and zero-point Energies -1204.919227 Eh
Sum of electronic and thermal Energies -1204.901503 Eh
Sum of electronic and thermal Enthalpies -1204.900559 Eh
Sum of electronic and thermal Free Energies -1204.969998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7932 -1.2311 1.5135 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8020 -108.1260 -111.3532 5.9385 9.7399 -1.3650

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