GENERAL INFO

Title: 000046813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 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: -1323.81771384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6231 -2.4412 1.4010 3.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6600 -130.5514 -127.4966 -3.3572 4.7169 2.1467

JOB |

Energies

Energy Value Units
SCF Done: -1323.81755199 Eh
Zero-point correction 0.333553 Eh
Thermal correction to Energy 0.352076 Eh
Thermal correction to Enthalpy 0.353020 Eh
Thermal correction to Gibbs Free Energy 0.286447 Eh
Sum of electronic and zero-point Energies -1323.483999 Eh
Sum of electronic and thermal Energies -1323.465476 Eh
Sum of electronic and thermal Enthalpies -1323.464532 Eh
Sum of electronic and thermal Free Energies -1323.531105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5208 -1.9396 -2.1170 3.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8309 -128.8848 -128.2393 2.1282 6.0734 -2.1624

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