GENERAL INFO

Title: 000058514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -981.155870766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5300 2.0307 -0.4461 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0754 -125.5437 -137.4264 5.0671 -9.0115 6.2449

JOB |

Energies

Energy Value Units
SCF Done: -981.155782529 Eh
Zero-point correction 0.414851 Eh
Thermal correction to Energy 0.438272 Eh
Thermal correction to Enthalpy 0.439216 Eh
Thermal correction to Gibbs Free Energy 0.359889 Eh
Sum of electronic and zero-point Energies -980.740932 Eh
Sum of electronic and thermal Energies -980.717511 Eh
Sum of electronic and thermal Enthalpies -980.716567 Eh
Sum of electronic and thermal Free Energies -980.795893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4515 2.0605 -0.6837 3.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3298 -124.0945 -138.4783 4.2240 -9.5930 4.3981

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