GENERAL INFO

Title: 000209318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.619462071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2384 3.7224 -3.2402 4.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6488 -121.2619 -112.1458 6.5145 -12.3967 2.1544

JOB |

Energies

Energy Value Units
SCF Done: -843.619443823 Eh
Zero-point correction 0.347576 Eh
Thermal correction to Energy 0.366767 Eh
Thermal correction to Enthalpy 0.367712 Eh
Thermal correction to Gibbs Free Energy 0.298230 Eh
Sum of electronic and zero-point Energies -843.271868 Eh
Sum of electronic and thermal Energies -843.252676 Eh
Sum of electronic and thermal Enthalpies -843.251732 Eh
Sum of electronic and thermal Free Energies -843.321214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2503 -4.7718 -1.2558 4.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8523 -121.4176 -111.9365 11.9471 8.5011 2.6697

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