GENERAL INFO

Title: 000039649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -842.436152796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6151 -3.0279 -0.0536 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6277 -111.1699 -115.5257 4.1302 0.0148 4.2634

JOB |

Energies

Energy Value Units
SCF Done: -842.436166299 Eh
Zero-point correction 0.324456 Eh
Thermal correction to Energy 0.343451 Eh
Thermal correction to Enthalpy 0.344395 Eh
Thermal correction to Gibbs Free Energy 0.274604 Eh
Sum of electronic and zero-point Energies -842.111711 Eh
Sum of electronic and thermal Energies -842.092715 Eh
Sum of electronic and thermal Enthalpies -842.091771 Eh
Sum of electronic and thermal Free Energies -842.161562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5654 -2.9628 -0.7417 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4855 -109.3981 -117.5483 -2.7831 -0.8549 -2.9617

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