GENERAL INFO

Title: 000039100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26512
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: -789.549414096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3777 -1.6575 3.6594 4.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8241 -110.4468 -114.6493 4.0396 -1.1312 2.4114

JOB |

Energies

Energy Value Units
SCF Done: -789.549381482 Eh
Zero-point correction 0.349667 Eh
Thermal correction to Energy 0.369984 Eh
Thermal correction to Enthalpy 0.370928 Eh
Thermal correction to Gibbs Free Energy 0.297528 Eh
Sum of electronic and zero-point Energies -789.199714 Eh
Sum of electronic and thermal Energies -789.179397 Eh
Sum of electronic and thermal Enthalpies -789.178453 Eh
Sum of electronic and thermal Free Energies -789.251853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3600 1.4965 3.7300 4.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3513 -110.8164 -114.6338 3.5962 2.2524 -2.3427

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