GENERAL INFO

Title: 000053758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -961.368915937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0198 -2.3006 3.7843 4.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7329 -117.4029 -140.0431 -6.8904 -4.8941 -5.8526

JOB |

Energies

Energy Value Units
SCF Done: -961.368869712 Eh
Zero-point correction 0.430657 Eh
Thermal correction to Energy 0.453797 Eh
Thermal correction to Enthalpy 0.454742 Eh
Thermal correction to Gibbs Free Energy 0.375289 Eh
Sum of electronic and zero-point Energies -960.938212 Eh
Sum of electronic and thermal Energies -960.915072 Eh
Sum of electronic and thermal Enthalpies -960.914128 Eh
Sum of electronic and thermal Free Energies -960.993581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2088 2.4177 3.6532 4.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5868 -117.7856 -141.1974 -7.6517 4.7414 4.7695

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