GENERAL INFO

Title: 000201009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -826.405666250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7699 -0.5076 -0.6709 1.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4802 -110.3614 -113.4121 -3.2746 -2.0669 -4.3508

JOB |

Energies

Energy Value Units
SCF Done: -826.405606322 Eh
Zero-point correction 0.338775 Eh
Thermal correction to Energy 0.355151 Eh
Thermal correction to Enthalpy 0.356095 Eh
Thermal correction to Gibbs Free Energy 0.293430 Eh
Sum of electronic and zero-point Energies -826.066831 Eh
Sum of electronic and thermal Energies -826.050456 Eh
Sum of electronic and thermal Enthalpies -826.049511 Eh
Sum of electronic and thermal Free Energies -826.112177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7609 0.6172 -0.5999 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1420 -111.9565 -111.7334 -3.5497 1.2735 4.6232

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