GENERAL INFO

Title: 000126402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1019.28239686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2883 1.4445 -1.4406 2.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2791 -129.3481 -134.6639 -5.2259 -3.8111 -3.1807

JOB |

Energies

Energy Value Units
SCF Done: -1019.28239246 Eh
Zero-point correction 0.428027 Eh
Thermal correction to Energy 0.449661 Eh
Thermal correction to Enthalpy 0.450605 Eh
Thermal correction to Gibbs Free Energy 0.375673 Eh
Sum of electronic and zero-point Energies -1018.854366 Eh
Sum of electronic and thermal Energies -1018.832731 Eh
Sum of electronic and thermal Enthalpies -1018.831787 Eh
Sum of electronic and thermal Free Energies -1018.906719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 -1.5797 1.3009 2.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4650 -129.0457 -134.9358 4.9631 3.9320 -2.4116

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