GENERAL INFO

Title: 000090403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57412
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: -714.372483960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8722 -1.3257 3.0671 3.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1323 -104.7627 -105.7219 -0.0559 -2.9976 0.7232

JOB |

Energies

Energy Value Units
SCF Done: -714.372425389 Eh
Zero-point correction 0.345231 Eh
Thermal correction to Energy 0.364267 Eh
Thermal correction to Enthalpy 0.365211 Eh
Thermal correction to Gibbs Free Energy 0.297191 Eh
Sum of electronic and zero-point Energies -714.027194 Eh
Sum of electronic and thermal Energies -714.008158 Eh
Sum of electronic and thermal Enthalpies -714.007214 Eh
Sum of electronic and thermal Free Energies -714.075234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6696 0.1034 -3.3862 3.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9548 -104.1244 -106.5057 2.1542 -1.4712 -0.1413

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