GENERAL INFO

Title: 000046572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 2 O 2
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: -845.216785287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6349 4.4094 1.3297 14.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7228 -89.7622 -106.2050 7.7632 4.5730 -0.7344

JOB |

Energies

Energy Value Units
SCF Done: -845.216767116 Eh
Zero-point correction 0.381778 Eh
Thermal correction to Energy 0.402324 Eh
Thermal correction to Enthalpy 0.403268 Eh
Thermal correction to Gibbs Free Energy 0.331294 Eh
Sum of electronic and zero-point Energies -844.834989 Eh
Sum of electronic and thermal Energies -844.814444 Eh
Sum of electronic and thermal Enthalpies -844.813499 Eh
Sum of electronic and thermal Free Energies -844.885474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7900 -3.5315 -1.2637 13.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7401 -91.0474 -106.0372 -3.1841 -4.9645 -1.6248

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