GENERAL INFO

Title: 000056383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -750.257223219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3791 0.5212 0.9882 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6465 -103.5608 -103.7950 7.9426 -9.5835 1.7031

JOB |

Energies

Energy Value Units
SCF Done: -750.257221318 Eh
Zero-point correction 0.324515 Eh
Thermal correction to Energy 0.342368 Eh
Thermal correction to Enthalpy 0.343312 Eh
Thermal correction to Gibbs Free Energy 0.276948 Eh
Sum of electronic and zero-point Energies -749.932706 Eh
Sum of electronic and thermal Energies -749.914853 Eh
Sum of electronic and thermal Enthalpies -749.913909 Eh
Sum of electronic and thermal Free Energies -749.980273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3896 -0.5164 0.9648 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7004 -103.4126 -103.9668 7.9227 9.3576 -1.7623

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