GENERAL INFO

Title: 000191481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1127.84173275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7147 -0.1883 2.0084 2.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5666 -94.0628 -98.9074 4.0634 -12.2141 -2.3890

JOB |

Energies

Energy Value Units
SCF Done: -1127.84174253 Eh
Zero-point correction 0.206999 Eh
Thermal correction to Energy 0.222232 Eh
Thermal correction to Enthalpy 0.223176 Eh
Thermal correction to Gibbs Free Energy 0.162906 Eh
Sum of electronic and zero-point Energies -1127.634743 Eh
Sum of electronic and thermal Energies -1127.619511 Eh
Sum of electronic and thermal Enthalpies -1127.618566 Eh
Sum of electronic and thermal Free Energies -1127.678836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -0.0516 1.9849 2.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5842 -94.1444 -99.7319 2.3162 -12.7444 -3.5108

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