GENERAL INFO

Title: 000071707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46262
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: -789.481920642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6045 -0.0308 -0.0810 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2008 -103.5920 -109.6914 4.3652 -9.7685 2.6174

JOB |

Energies

Energy Value Units
SCF Done: -789.481874474 Eh
Zero-point correction 0.350329 Eh
Thermal correction to Energy 0.370077 Eh
Thermal correction to Enthalpy 0.371021 Eh
Thermal correction to Gibbs Free Energy 0.299048 Eh
Sum of electronic and zero-point Energies -789.131545 Eh
Sum of electronic and thermal Energies -789.111798 Eh
Sum of electronic and thermal Enthalpies -789.110854 Eh
Sum of electronic and thermal Free Energies -789.182827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5071 0.8138 -0.1966 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9381 -109.5473 -106.9432 -4.6435 5.8307 5.6809

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