GENERAL INFO

Title: 000027797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -845.763299267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3070 -3.9305 2.0241 4.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3334 -127.6416 -117.2953 -8.1986 3.5287 4.3776

JOB |

Energies

Energy Value Units
SCF Done: -845.763268717 Eh
Zero-point correction 0.374117 Eh
Thermal correction to Energy 0.394668 Eh
Thermal correction to Enthalpy 0.395612 Eh
Thermal correction to Gibbs Free Energy 0.323818 Eh
Sum of electronic and zero-point Energies -845.389152 Eh
Sum of electronic and thermal Energies -845.368601 Eh
Sum of electronic and thermal Enthalpies -845.367656 Eh
Sum of electronic and thermal Free Energies -845.439451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2555 -3.8838 -2.1426 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3569 -128.1665 -117.3781 8.2352 4.0877 -4.7258

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