GENERAL INFO

Title: 000227953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClNO5
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: -1511.25754771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9029 2.8721 -1.4584 5.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2289 -139.4702 -139.2605 -5.2248 -8.2453 4.7434

JOB |

Energies

Energy Value Units
SCF Done: -1511.25748208 Eh
Zero-point correction 0.335771 Eh
Thermal correction to Energy 0.360868 Eh
Thermal correction to Enthalpy 0.361813 Eh
Thermal correction to Gibbs Free Energy 0.277880 Eh
Sum of electronic and zero-point Energies -1510.921711 Eh
Sum of electronic and thermal Energies -1510.896614 Eh
Sum of electronic and thermal Enthalpies -1510.895669 Eh
Sum of electronic and thermal Free Energies -1510.979602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9213 4.5379 1.1513 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6201 -137.7564 -132.7998 -5.2908 -8.3749 5.2201

Report data Creative Commons License
This HTML file Creative Commons License