GENERAL INFO

Title: 000046368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1017.94060406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1534 -0.8581 0.6931 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2752 -84.2661 -91.8736 12.9324 2.1733 4.2757

JOB |

Energies

Energy Value Units
SCF Done: -1017.94060434 Eh
Zero-point correction 0.248491 Eh
Thermal correction to Energy 0.263667 Eh
Thermal correction to Enthalpy 0.264611 Eh
Thermal correction to Gibbs Free Energy 0.204189 Eh
Sum of electronic and zero-point Energies -1017.692113 Eh
Sum of electronic and thermal Energies -1017.676938 Eh
Sum of electronic and thermal Enthalpies -1017.675993 Eh
Sum of electronic and thermal Free Energies -1017.736415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2754 0.2388 0.6136 3.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2334 -77.2437 -92.9532 5.7086 0.3902 2.3832

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