GENERAL INFO

Title: 000043100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 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: -807.735892874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4192 -3.6995 2.6492 4.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6828 -110.8055 -116.4976 -1.7110 -0.6964 -3.4681

JOB |

Energies

Energy Value Units
SCF Done: -807.735824826 Eh
Zero-point correction 0.369321 Eh
Thermal correction to Energy 0.388768 Eh
Thermal correction to Enthalpy 0.389712 Eh
Thermal correction to Gibbs Free Energy 0.318716 Eh
Sum of electronic and zero-point Energies -807.366503 Eh
Sum of electronic and thermal Energies -807.347057 Eh
Sum of electronic and thermal Enthalpies -807.346112 Eh
Sum of electronic and thermal Free Energies -807.417108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6157 -3.7358 2.5590 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1618 -110.8391 -117.2155 -2.0889 0.3400 -3.0198

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