GENERAL INFO

Title: 000256058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O2
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: -922.076048650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7788 -0.7971 -0.7972 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6114 -116.7191 -125.0676 -4.3101 -4.3297 8.4306

JOB |

Energies

Energy Value Units
SCF Done: -922.075965586 Eh
Zero-point correction 0.402472 Eh
Thermal correction to Energy 0.424459 Eh
Thermal correction to Enthalpy 0.425403 Eh
Thermal correction to Gibbs Free Energy 0.349456 Eh
Sum of electronic and zero-point Energies -921.673494 Eh
Sum of electronic and thermal Energies -921.651506 Eh
Sum of electronic and thermal Enthalpies -921.650562 Eh
Sum of electronic and thermal Free Energies -921.726509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7911 -1.0415 0.3477 2.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6193 -111.1330 -130.5382 5.8232 -1.4881 0.1843

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