GENERAL INFO

Title: 000288959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClO
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: -1268.33686975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4937 3.0330 1.8829 4.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6846 -122.9820 -132.9807 7.4057 -5.5140 0.4170

JOB |

Energies

Energy Value Units
SCF Done: -1268.33695513 Eh
Zero-point correction 0.301065 Eh
Thermal correction to Energy 0.319783 Eh
Thermal correction to Enthalpy 0.320727 Eh
Thermal correction to Gibbs Free Energy 0.252778 Eh
Sum of electronic and zero-point Energies -1268.035890 Eh
Sum of electronic and thermal Energies -1268.017172 Eh
Sum of electronic and thermal Enthalpies -1268.016228 Eh
Sum of electronic and thermal Free Energies -1268.084178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0309 0.6050 3.0673 4.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0163 -130.0393 -128.0901 8.1377 0.1229 3.0915

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