GENERAL INFO

Title: 000049813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33148
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: -908.255244549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2613 0.7501 -3.0110 3.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3150 -129.5078 -134.5970 2.4767 -1.5915 -3.7868

JOB |

Energies

Energy Value Units
SCF Done: -908.255129856 Eh
Zero-point correction 0.443442 Eh
Thermal correction to Energy 0.466603 Eh
Thermal correction to Enthalpy 0.467547 Eh
Thermal correction to Gibbs Free Energy 0.388065 Eh
Sum of electronic and zero-point Energies -907.811688 Eh
Sum of electronic and thermal Energies -907.788527 Eh
Sum of electronic and thermal Enthalpies -907.787583 Eh
Sum of electronic and thermal Free Energies -907.867065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4662 -2.9665 0.5182 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0227 -130.9221 -133.4485 -2.6305 -0.9729 4.4077

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