GENERAL INFO

Title: 000064270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 37 N 1 O 2
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: -988.168184392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0908 -0.0572 -2.3111 2.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1354 -142.6521 -148.4476 -2.9815 4.1171 3.6112

JOB |

Energies

Energy Value Units
SCF Done: -988.168099415 Eh
Zero-point correction 0.540022 Eh
Thermal correction to Energy 0.564463 Eh
Thermal correction to Enthalpy 0.565407 Eh
Thermal correction to Gibbs Free Energy 0.484622 Eh
Sum of electronic and zero-point Energies -987.628078 Eh
Sum of electronic and thermal Energies -987.603636 Eh
Sum of electronic and thermal Enthalpies -987.602692 Eh
Sum of electronic and thermal Free Energies -987.683478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0406 1.9769 1.2011 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8321 -143.1738 -148.2253 -2.0060 -3.8408 -3.9562

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