GENERAL INFO

Title: 000048824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -908.256513821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7968 -0.6445 0.1509 1.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8666 -133.1963 -136.0904 -3.5422 -4.8054 -1.4051

JOB |

Energies

Energy Value Units
SCF Done: -908.256504106 Eh
Zero-point correction 0.448577 Eh
Thermal correction to Energy 0.468580 Eh
Thermal correction to Enthalpy 0.469524 Eh
Thermal correction to Gibbs Free Energy 0.401590 Eh
Sum of electronic and zero-point Energies -907.807927 Eh
Sum of electronic and thermal Energies -907.787924 Eh
Sum of electronic and thermal Enthalpies -907.786980 Eh
Sum of electronic and thermal Free Energies -907.854914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8006 0.6476 -0.1095 1.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6655 -132.9858 -136.2881 3.2448 4.9336 -1.2313

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