GENERAL INFO

Title: 000058808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38128
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: -1019.30075748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2598 1.2770 0.5582 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7479 -132.8792 -141.3309 -3.7878 -4.8805 -3.0963

JOB |

Energies

Energy Value Units
SCF Done: -1019.30057498 Eh
Zero-point correction 0.425345 Eh
Thermal correction to Energy 0.447082 Eh
Thermal correction to Enthalpy 0.448026 Eh
Thermal correction to Gibbs Free Energy 0.373826 Eh
Sum of electronic and zero-point Energies -1018.875230 Eh
Sum of electronic and thermal Energies -1018.853493 Eh
Sum of electronic and thermal Enthalpies -1018.852549 Eh
Sum of electronic and thermal Free Energies -1018.926749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2106 1.3369 -0.6097 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9562 -132.3805 -141.4056 3.4787 -5.2764 1.8923

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