GENERAL INFO

Title: 000200693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.833327744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3547 -4.8231 0.6283 12.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6468 -92.3004 -100.0646 -3.3977 -8.2386 -1.3481

JOB |

Energies

Energy Value Units
SCF Done: -730.833340712 Eh
Zero-point correction 0.349591 Eh
Thermal correction to Energy 0.368614 Eh
Thermal correction to Enthalpy 0.369558 Eh
Thermal correction to Gibbs Free Energy 0.298248 Eh
Sum of electronic and zero-point Energies -730.483750 Eh
Sum of electronic and thermal Energies -730.464727 Eh
Sum of electronic and thermal Enthalpies -730.463783 Eh
Sum of electronic and thermal Free Energies -730.535092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9608 -5.7505 -0.8985 14.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9974 -90.5564 -99.1981 -7.9934 -13.8065 0.5274

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