GENERAL INFO

Title: 000158261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -886.240591733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3317 -1.2322 3.8372 4.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3701 -121.8275 -129.1355 -5.0911 13.8459 -1.2681

JOB |

Energies

Energy Value Units
SCF Done: -886.240416349 Eh
Zero-point correction 0.431051 Eh
Thermal correction to Energy 0.450848 Eh
Thermal correction to Enthalpy 0.451793 Eh
Thermal correction to Gibbs Free Energy 0.383403 Eh
Sum of electronic and zero-point Energies -885.809365 Eh
Sum of electronic and thermal Energies -885.789568 Eh
Sum of electronic and thermal Enthalpies -885.788624 Eh
Sum of electronic and thermal Free Energies -885.857013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -1.0986 3.8826 4.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5373 -123.4844 -128.3956 -5.9791 13.9797 0.3864

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