GENERAL INFO

Title: 000005018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 O 1
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: -1247.48604242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9875 1.9189 0.1674 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1832 -117.9875 -125.0209 -2.9206 0.8397 -1.2497

JOB |

Energies

Energy Value Units
SCF Done: -1247.48607818 Eh
Zero-point correction 0.307815 Eh
Thermal correction to Energy 0.325513 Eh
Thermal correction to Enthalpy 0.326457 Eh
Thermal correction to Gibbs Free Energy 0.261993 Eh
Sum of electronic and zero-point Energies -1247.178263 Eh
Sum of electronic and thermal Energies -1247.160565 Eh
Sum of electronic and thermal Enthalpies -1247.159621 Eh
Sum of electronic and thermal Free Energies -1247.224085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 1.8200 -0.2804 2.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8322 -118.7628 -125.2130 3.9667 0.7691 0.9614

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