GENERAL INFO

Title: 000057430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 1 N 2 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: -1266.10480310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4583 1.0313 -1.8359 5.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5321 -116.2776 -121.7399 6.7513 -3.2340 -6.3961

JOB |

Energies

Energy Value Units
SCF Done: -1266.10478704 Eh
Zero-point correction 0.350968 Eh
Thermal correction to Energy 0.373452 Eh
Thermal correction to Enthalpy 0.374396 Eh
Thermal correction to Gibbs Free Energy 0.296307 Eh
Sum of electronic and zero-point Energies -1265.753819 Eh
Sum of electronic and thermal Energies -1265.731335 Eh
Sum of electronic and thermal Enthalpies -1265.730391 Eh
Sum of electronic and thermal Free Energies -1265.808480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5158 1.5045 -1.2380 5.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3481 -112.7515 -125.4098 6.2372 -2.2659 -0.8589

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