GENERAL INFO

Title: 000097821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 37 N 1 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: -913.007139184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0266 -0.3288 -1.3901 1.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3690 -139.2837 -136.1912 -2.6052 -13.1440 -1.1176

JOB |

Energies

Energy Value Units
SCF Done: -913.007072133 Eh
Zero-point correction 0.530116 Eh
Thermal correction to Energy 0.557461 Eh
Thermal correction to Enthalpy 0.558405 Eh
Thermal correction to Gibbs Free Energy 0.467268 Eh
Sum of electronic and zero-point Energies -912.476956 Eh
Sum of electronic and thermal Energies -912.449611 Eh
Sum of electronic and thermal Enthalpies -912.448667 Eh
Sum of electronic and thermal Free Energies -912.539804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 0.6685 1.2616 1.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1101 -142.4313 -134.2922 5.1754 11.5565 -2.7865

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