GENERAL INFO

Title: 000065860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 1
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: -752.445198647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8981 -4.2182 -1.5107 4.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7850 -116.0229 -110.1207 0.7405 0.0773 -1.6914

JOB |

Energies

Energy Value Units
SCF Done: -752.445192004 Eh
Zero-point correction 0.353730 Eh
Thermal correction to Energy 0.371730 Eh
Thermal correction to Enthalpy 0.372674 Eh
Thermal correction to Gibbs Free Energy 0.304392 Eh
Sum of electronic and zero-point Energies -752.091462 Eh
Sum of electronic and thermal Energies -752.073462 Eh
Sum of electronic and thermal Enthalpies -752.072518 Eh
Sum of electronic and thermal Free Energies -752.140800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9769 -4.4167 -0.6474 4.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6381 -117.1615 -109.5906 0.7842 -0.1664 -0.1141

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