GENERAL INFO

Title: 000224184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131199
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: -1511.26023955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 3.6841 0.4623 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6655 -134.9732 -136.5235 5.8073 12.4258 1.1343

JOB |

Energies

Energy Value Units
SCF Done: -1511.26028827 Eh
Zero-point correction 0.335870 Eh
Thermal correction to Energy 0.361046 Eh
Thermal correction to Enthalpy 0.361991 Eh
Thermal correction to Gibbs Free Energy 0.277046 Eh
Sum of electronic and zero-point Energies -1510.924419 Eh
Sum of electronic and thermal Energies -1510.899242 Eh
Sum of electronic and thermal Enthalpies -1510.898298 Eh
Sum of electronic and thermal Free Energies -1510.983243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4017 3.0357 1.7111 3.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6875 -136.1816 -132.0614 -3.7341 10.2153 3.6378

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