GENERAL INFO

Title: 000207845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -909.446532714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6683 -0.6242 -1.8297 2.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4302 -130.8101 -135.2327 0.9699 1.1812 -2.6315

JOB |

Energies

Energy Value Units
SCF Done: -909.446449745 Eh
Zero-point correction 0.469914 Eh
Thermal correction to Energy 0.490462 Eh
Thermal correction to Enthalpy 0.491406 Eh
Thermal correction to Gibbs Free Energy 0.420753 Eh
Sum of electronic and zero-point Energies -908.976536 Eh
Sum of electronic and thermal Energies -908.955988 Eh
Sum of electronic and thermal Enthalpies -908.955044 Eh
Sum of electronic and thermal Free Energies -909.025697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6643 0.5022 -1.8685 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3523 -130.4089 -135.4534 0.8270 -1.1194 2.1516

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