GENERAL INFO

Title: 000202874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -769.614390725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7724 0.5344 -2.6475 3.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1385 -108.1052 -113.8893 2.3552 3.0257 5.2779

JOB |

Energies

Energy Value Units
SCF Done: -769.614340010 Eh
Zero-point correction 0.361499 Eh
Thermal correction to Energy 0.381832 Eh
Thermal correction to Enthalpy 0.382776 Eh
Thermal correction to Gibbs Free Energy 0.310348 Eh
Sum of electronic and zero-point Energies -769.252841 Eh
Sum of electronic and thermal Energies -769.232508 Eh
Sum of electronic and thermal Enthalpies -769.231564 Eh
Sum of electronic and thermal Free Energies -769.303992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8073 1.6464 2.1112 3.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9405 -105.9944 -115.8170 -4.1476 -0.9797 -3.4050

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