GENERAL INFO

Title: 000165277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 4
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: -1280.29565625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6528 2.8082 2.0580 3.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7681 -113.9512 -108.8628 -2.5389 -6.3985 2.3340

JOB |

Energies

Energy Value Units
SCF Done: -1280.29562026 Eh
Zero-point correction 0.242653 Eh
Thermal correction to Energy 0.261319 Eh
Thermal correction to Enthalpy 0.262263 Eh
Thermal correction to Gibbs Free Energy 0.193022 Eh
Sum of electronic and zero-point Energies -1280.052968 Eh
Sum of electronic and thermal Energies -1280.034301 Eh
Sum of electronic and thermal Enthalpies -1280.033357 Eh
Sum of electronic and thermal Free Energies -1280.102598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8944 -0.9175 3.3017 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3865 -114.0279 -109.4061 -1.8481 6.7583 2.6262

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