GENERAL INFO

Title: 000217938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24ClNO3
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: -1553.55828550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9543 -3.3745 -1.8923 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4428 -155.9106 -165.7925 2.4352 4.7732 -5.6796

JOB |

Energies

Energy Value Units
SCF Done: -1553.55838242 Eh
Zero-point correction 0.405209 Eh
Thermal correction to Energy 0.429450 Eh
Thermal correction to Enthalpy 0.430394 Eh
Thermal correction to Gibbs Free Energy 0.349717 Eh
Sum of electronic and zero-point Energies -1553.153173 Eh
Sum of electronic and thermal Energies -1553.128933 Eh
Sum of electronic and thermal Enthalpies -1553.127989 Eh
Sum of electronic and thermal Free Energies -1553.208665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1453 -3.7407 0.4342 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1630 -158.7439 -160.0572 -5.3715 4.3483 6.2774

Report data Creative Commons License
This HTML file Creative Commons License