GENERAL INFO

Title: 000038629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 3
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: -1036.54606309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3181 -0.6223 -1.1724 1.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4109 -134.7748 -141.5394 4.9561 2.8539 0.7867

JOB |

Energies

Energy Value Units
SCF Done: -1036.54605765 Eh
Zero-point correction 0.435989 Eh
Thermal correction to Energy 0.460207 Eh
Thermal correction to Enthalpy 0.461151 Eh
Thermal correction to Gibbs Free Energy 0.378097 Eh
Sum of electronic and zero-point Energies -1036.110069 Eh
Sum of electronic and thermal Energies -1036.085851 Eh
Sum of electronic and thermal Enthalpies -1036.084907 Eh
Sum of electronic and thermal Free Energies -1036.167961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3002 -0.6949 1.1512 1.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1780 -134.7176 -141.4578 -5.2082 1.6949 -0.2815

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