GENERAL INFO

Title: 000053948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -887.439160781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 -0.5680 3.8778 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4915 -127.7090 -128.5854 -1.5304 0.6130 3.2625

JOB |

Energies

Energy Value Units
SCF Done: -887.439132259 Eh
Zero-point correction 0.445187 Eh
Thermal correction to Energy 0.470114 Eh
Thermal correction to Enthalpy 0.471058 Eh
Thermal correction to Gibbs Free Energy 0.385126 Eh
Sum of electronic and zero-point Energies -886.993946 Eh
Sum of electronic and thermal Energies -886.969018 Eh
Sum of electronic and thermal Enthalpies -886.968074 Eh
Sum of electronic and thermal Free Energies -887.054006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 -0.8802 3.8192 3.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4496 -128.2317 -128.1732 -1.2661 -0.3242 3.1253

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