GENERAL INFO

Title: 000043608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29180
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: -843.641830390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0670 0.5394 1.1741 1.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6436 -128.1263 -110.7773 -0.3661 1.9134 -1.4588

JOB |

Energies

Energy Value Units
SCF Done: -843.641732494 Eh
Zero-point correction 0.350062 Eh
Thermal correction to Energy 0.367023 Eh
Thermal correction to Enthalpy 0.367967 Eh
Thermal correction to Gibbs Free Energy 0.303628 Eh
Sum of electronic and zero-point Energies -843.291670 Eh
Sum of electronic and thermal Energies -843.274709 Eh
Sum of electronic and thermal Enthalpies -843.273765 Eh
Sum of electronic and thermal Free Energies -843.338104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0758 0.1973 1.2691 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4195 -126.1362 -112.7962 -0.6462 1.7573 -5.7161

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