GENERAL INFO

Title: 000022185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -789.540149848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5543 -2.9376 2.1558 5.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7505 -106.9999 -109.9973 10.3675 -13.8408 3.7018

JOB |

Energies

Energy Value Units
SCF Done: -789.540158660 Eh
Zero-point correction 0.359620 Eh
Thermal correction to Energy 0.374816 Eh
Thermal correction to Enthalpy 0.375760 Eh
Thermal correction to Gibbs Free Energy 0.317734 Eh
Sum of electronic and zero-point Energies -789.180538 Eh
Sum of electronic and thermal Energies -789.165343 Eh
Sum of electronic and thermal Enthalpies -789.164399 Eh
Sum of electronic and thermal Free Energies -789.222425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5222 2.9317 -2.2306 5.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7031 -107.0407 -110.3803 -10.3762 14.2144 3.8646

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