GENERAL INFO

Title: 000053636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35208
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: -789.501225239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0712 1.5125 -1.9735 2.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5727 -100.2383 -108.8058 9.6565 -7.1449 -1.5456

JOB |

Energies

Energy Value Units
SCF Done: -789.501239341 Eh
Zero-point correction 0.351819 Eh
Thermal correction to Energy 0.371043 Eh
Thermal correction to Enthalpy 0.371987 Eh
Thermal correction to Gibbs Free Energy 0.304304 Eh
Sum of electronic and zero-point Energies -789.149421 Eh
Sum of electronic and thermal Energies -789.130197 Eh
Sum of electronic and thermal Enthalpies -789.129253 Eh
Sum of electronic and thermal Free Energies -789.196935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1103 1.5819 -1.9163 2.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2992 -100.0239 -109.4167 10.0376 -6.9774 -0.9853

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