GENERAL INFO

Title: 000039620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 5
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: -1508.84579294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8821 -2.4335 0.3707 4.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0712 -131.4993 -142.1344 11.5368 -3.6769 5.6661

JOB |

Energies

Energy Value Units
SCF Done: -1508.84579617 Eh
Zero-point correction 0.294088 Eh
Thermal correction to Energy 0.315394 Eh
Thermal correction to Enthalpy 0.316339 Eh
Thermal correction to Gibbs Free Energy 0.239408 Eh
Sum of electronic and zero-point Energies -1508.551708 Eh
Sum of electronic and thermal Energies -1508.530402 Eh
Sum of electronic and thermal Enthalpies -1508.529458 Eh
Sum of electronic and thermal Free Energies -1508.606388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7808 2.5892 -0.3616 4.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1084 -131.9593 -142.2123 -11.4573 3.0096 5.1769

Report data Creative Commons License
This HTML file Creative Commons License