GENERAL INFO

Title: 000058154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 3
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: -1205.11315357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6404 -0.9533 -2.8900 4.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1567 -90.8074 -109.7622 10.1182 16.5319 -0.2615

JOB |

Energies

Energy Value Units
SCF Done: -1205.11316094 Eh
Zero-point correction 0.239193 Eh
Thermal correction to Energy 0.256936 Eh
Thermal correction to Enthalpy 0.257880 Eh
Thermal correction to Gibbs Free Energy 0.190722 Eh
Sum of electronic and zero-point Energies -1204.873968 Eh
Sum of electronic and thermal Energies -1204.856225 Eh
Sum of electronic and thermal Enthalpies -1204.855281 Eh
Sum of electronic and thermal Free Energies -1204.922439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4332 -1.1359 3.0038 4.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5916 -88.7094 -108.9639 -7.4919 15.5424 -2.6292

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