GENERAL INFO

Title: 000143610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 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: -1076.85677447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5168 -3.9038 -0.2275 3.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2593 -105.8582 -102.0028 14.4904 0.5706 4.3370

JOB |

Energies

Energy Value Units
SCF Done: -1076.85679182 Eh
Zero-point correction 0.249182 Eh
Thermal correction to Energy 0.264308 Eh
Thermal correction to Enthalpy 0.265252 Eh
Thermal correction to Gibbs Free Energy 0.206569 Eh
Sum of electronic and zero-point Energies -1076.607610 Eh
Sum of electronic and thermal Energies -1076.592484 Eh
Sum of electronic and thermal Enthalpies -1076.591540 Eh
Sum of electronic and thermal Free Energies -1076.650223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4720 -3.9160 -0.0276 3.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2075 -106.2306 -102.4481 15.8139 -0.2097 4.7776

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