GENERAL INFO

Title: 000050392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.547546559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9694 -0.4370 -1.0078 2.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4061 -107.6895 -116.9243 -4.3508 -0.4917 1.0185

JOB |

Energies

Energy Value Units
SCF Done: -827.547470151 Eh
Zero-point correction 0.359337 Eh
Thermal correction to Energy 0.377608 Eh
Thermal correction to Enthalpy 0.378552 Eh
Thermal correction to Gibbs Free Energy 0.311743 Eh
Sum of electronic and zero-point Energies -827.188133 Eh
Sum of electronic and thermal Energies -827.169863 Eh
Sum of electronic and thermal Enthalpies -827.168918 Eh
Sum of electronic and thermal Free Energies -827.235727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9062 -0.3944 -1.1379 2.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0831 -110.6978 -116.6643 -2.5804 1.7723 -1.1534

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