GENERAL INFO

Title: 000030010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1303.03178748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0932 1.9088 0.8158 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5476 -124.2062 -128.5025 -6.4992 -3.3623 -0.5633

JOB |

Energies

Energy Value Units
SCF Done: -1303.03172727 Eh
Zero-point correction 0.339012 Eh
Thermal correction to Energy 0.358302 Eh
Thermal correction to Enthalpy 0.359247 Eh
Thermal correction to Gibbs Free Energy 0.289242 Eh
Sum of electronic and zero-point Energies -1302.692715 Eh
Sum of electronic and thermal Energies -1302.673425 Eh
Sum of electronic and thermal Enthalpies -1302.672481 Eh
Sum of electronic and thermal Free Energies -1302.742485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0287 -2.1135 0.4912 3.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7496 -124.5019 -128.2459 -6.9716 2.3723 1.2432

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