GENERAL INFO

Title: 000053292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33442
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: -1280.30867699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7454 6.4333 -1.6150 7.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7728 -109.1645 -118.0784 -15.1837 5.0046 -3.6043

JOB |

Energies

Energy Value Units
SCF Done: -1280.30872288 Eh
Zero-point correction 0.244444 Eh
Thermal correction to Energy 0.262150 Eh
Thermal correction to Enthalpy 0.263094 Eh
Thermal correction to Gibbs Free Energy 0.195443 Eh
Sum of electronic and zero-point Energies -1280.064279 Eh
Sum of electronic and thermal Energies -1280.046573 Eh
Sum of electronic and thermal Enthalpies -1280.045629 Eh
Sum of electronic and thermal Free Energies -1280.113279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7237 -6.1912 -2.4045 7.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4618 -111.0558 -116.9798 -16.8316 -8.0974 4.6011

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