GENERAL INFO

Title: 000026432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 O 3
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: -1324.02753111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5518 -4.0112 -0.2808 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2057 -134.2090 -125.9109 -12.2693 0.6058 1.0305

JOB |

Energies

Energy Value Units
SCF Done: -1324.02753845 Eh
Zero-point correction 0.346828 Eh
Thermal correction to Energy 0.368576 Eh
Thermal correction to Enthalpy 0.369520 Eh
Thermal correction to Gibbs Free Energy 0.293317 Eh
Sum of electronic and zero-point Energies -1323.680710 Eh
Sum of electronic and thermal Energies -1323.658963 Eh
Sum of electronic and thermal Enthalpies -1323.658019 Eh
Sum of electronic and thermal Free Energies -1323.734222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5786 3.9983 -0.3136 4.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4489 -133.0018 -125.8444 -12.3531 -0.1661 -1.4530

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