GENERAL INFO

Title: 000215810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.441091487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5006 -3.9492 0.7847 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9833 -114.8441 -98.8528 -0.5955 -1.3508 6.3387

JOB |

Energies

Energy Value Units
SCF Done: -730.441052125 Eh
Zero-point correction 0.335774 Eh
Thermal correction to Energy 0.354384 Eh
Thermal correction to Enthalpy 0.355328 Eh
Thermal correction to Gibbs Free Energy 0.284583 Eh
Sum of electronic and zero-point Energies -730.105278 Eh
Sum of electronic and thermal Energies -730.086669 Eh
Sum of electronic and thermal Enthalpies -730.085724 Eh
Sum of electronic and thermal Free Energies -730.156469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5861 2.6891 -2.9521 4.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3338 -105.5608 -106.1580 0.6881 -0.0463 8.6009

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