GENERAL INFO

Title: 000126278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 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: -1298.47622776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0130 6.8907 1.2134 7.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7273 -113.9072 -123.9567 13.0644 2.8757 1.1063

JOB |

Energies

Energy Value Units
SCF Done: -1298.47623290 Eh
Zero-point correction 0.265094 Eh
Thermal correction to Energy 0.283218 Eh
Thermal correction to Enthalpy 0.284162 Eh
Thermal correction to Gibbs Free Energy 0.214299 Eh
Sum of electronic and zero-point Energies -1298.211138 Eh
Sum of electronic and thermal Energies -1298.193015 Eh
Sum of electronic and thermal Enthalpies -1298.192071 Eh
Sum of electronic and thermal Free Energies -1298.261934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9706 -6.9092 -1.1405 7.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3355 -114.5406 -124.1095 -14.9580 -2.9368 0.5223

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