GENERAL INFO

Title: 000132959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68598
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: -843.589252681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0784 -1.6572 0.6809 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7729 -108.2199 -114.0667 -3.0169 -7.3429 0.5286

JOB |

Energies

Energy Value Units
SCF Done: -843.589170689 Eh
Zero-point correction 0.349654 Eh
Thermal correction to Energy 0.367643 Eh
Thermal correction to Enthalpy 0.368587 Eh
Thermal correction to Gibbs Free Energy 0.302311 Eh
Sum of electronic and zero-point Energies -843.239517 Eh
Sum of electronic and thermal Energies -843.221528 Eh
Sum of electronic and thermal Enthalpies -843.220583 Eh
Sum of electronic and thermal Free Energies -843.286860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 -1.5669 1.0572 2.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2688 -109.6678 -113.7264 -4.0267 -6.4349 -1.3885

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