GENERAL INFO

Title: 000235650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO5
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: -1355.31332471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7649 -4.5731 0.9004 5.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5720 -130.2481 -120.0436 -5.1892 -1.3264 -12.3323

JOB |

Energies

Energy Value Units
SCF Done: -1355.31329536 Eh
Zero-point correction 0.245400 Eh
Thermal correction to Energy 0.265705 Eh
Thermal correction to Enthalpy 0.266649 Eh
Thermal correction to Gibbs Free Energy 0.193689 Eh
Sum of electronic and zero-point Energies -1355.067895 Eh
Sum of electronic and thermal Energies -1355.047590 Eh
Sum of electronic and thermal Enthalpies -1355.046646 Eh
Sum of electronic and thermal Free Energies -1355.119607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4308 4.1798 -0.3640 5.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8991 -130.0446 -121.1710 -6.1378 3.2194 12.2208

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