GENERAL INFO

Title: 000048720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1
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: -714.343927219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3988 1.3058 -1.1561 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4874 -103.8666 -102.9367 -15.1464 4.4571 2.7236

JOB |

Energies

Energy Value Units
SCF Done: -714.343908170 Eh
Zero-point correction 0.346901 Eh
Thermal correction to Energy 0.365338 Eh
Thermal correction to Enthalpy 0.366282 Eh
Thermal correction to Gibbs Free Energy 0.298567 Eh
Sum of electronic and zero-point Energies -713.997007 Eh
Sum of electronic and thermal Energies -713.978570 Eh
Sum of electronic and thermal Enthalpies -713.977626 Eh
Sum of electronic and thermal Free Energies -714.045341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5791 -1.2380 1.1534 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4362 -100.4149 -102.6402 16.1716 -5.2081 1.7310

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