GENERAL INFO

Title: 000213378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO4
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: -1318.24066098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1956 0.1855 1.2759 2.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5165 -104.4378 -112.8346 7.1551 21.7065 3.9671

JOB |

Energies

Energy Value Units
SCF Done: -1318.24058286 Eh
Zero-point correction 0.247377 Eh
Thermal correction to Energy 0.267262 Eh
Thermal correction to Enthalpy 0.268207 Eh
Thermal correction to Gibbs Free Energy 0.194648 Eh
Sum of electronic and zero-point Energies -1317.993206 Eh
Sum of electronic and thermal Energies -1317.973320 Eh
Sum of electronic and thermal Enthalpies -1317.972376 Eh
Sum of electronic and thermal Free Energies -1318.045935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8728 -0.8821 -1.4814 2.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3119 -101.4922 -109.3201 -0.2453 -17.9078 9.9904

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