GENERAL INFO

Title: 000044514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -790.852420658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5618 5.5023 0.7678 9.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6767 -80.6744 -101.9274 11.5860 2.6911 0.4349

JOB |

Energies

Energy Value Units
SCF Done: -790.852452466 Eh
Zero-point correction 0.373882 Eh
Thermal correction to Energy 0.393115 Eh
Thermal correction to Enthalpy 0.394059 Eh
Thermal correction to Gibbs Free Energy 0.323206 Eh
Sum of electronic and zero-point Energies -790.478571 Eh
Sum of electronic and thermal Energies -790.459338 Eh
Sum of electronic and thermal Enthalpies -790.458394 Eh
Sum of electronic and thermal Free Energies -790.529246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7116 -4.8936 0.5302 9.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0242 -82.1619 -101.9977 10.6660 -1.9448 0.3406

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