GENERAL INFO

Title: 000266114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClNO4
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: -1128.08234256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2472 1.3001 0.5493 1.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3180 -84.9914 -102.2368 -4.0960 4.6648 3.0196

JOB |

Energies

Energy Value Units
SCF Done: -1128.08225214 Eh
Zero-point correction 0.220951 Eh
Thermal correction to Energy 0.237310 Eh
Thermal correction to Enthalpy 0.238254 Eh
Thermal correction to Gibbs Free Energy 0.173712 Eh
Sum of electronic and zero-point Energies -1127.861301 Eh
Sum of electronic and thermal Energies -1127.844942 Eh
Sum of electronic and thermal Enthalpies -1127.843998 Eh
Sum of electronic and thermal Free Energies -1127.908541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0918 1.4047 0.2706 1.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5616 -83.2632 -102.9970 -2.9170 4.7002 -0.9325

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