GENERAL INFO

Title: 000036971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 O 2
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: -1037.88442414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9403 4.2080 0.0012 4.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7180 -100.3972 -86.3668 -2.1183 -0.0073 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1037.88457644 Eh
Zero-point correction 0.242170 Eh
Thermal correction to Energy 0.253924 Eh
Thermal correction to Enthalpy 0.254868 Eh
Thermal correction to Gibbs Free Energy 0.204598 Eh
Sum of electronic and zero-point Energies -1037.642407 Eh
Sum of electronic and thermal Energies -1037.630652 Eh
Sum of electronic and thermal Enthalpies -1037.629708 Eh
Sum of electronic and thermal Free Energies -1037.679978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9779 3.8312 -0.0004 4.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5122 -97.7975 -86.3646 -3.1381 -0.0058 0.0062

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