GENERAL INFO

Title: 000065778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 3
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: -1358.52520547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1704 2.7785 -2.3480 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4549 -126.7666 -137.0707 0.7873 -0.1707 5.4115

JOB |

Energies

Energy Value Units
SCF Done: -1358.52527556 Eh
Zero-point correction 0.284006 Eh
Thermal correction to Energy 0.304033 Eh
Thermal correction to Enthalpy 0.304978 Eh
Thermal correction to Gibbs Free Energy 0.232045 Eh
Sum of electronic and zero-point Energies -1358.241270 Eh
Sum of electronic and thermal Energies -1358.221242 Eh
Sum of electronic and thermal Enthalpies -1358.220298 Eh
Sum of electronic and thermal Free Energies -1358.293231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1825 0.5086 1.6958 3.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5562 -124.8043 -133.7680 -0.2663 -6.1306 -1.8056

Report data Creative Commons License
This HTML file Creative Commons License