GENERAL INFO

Title: 000085864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.870794110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0580 -2.4468 1.3266 7.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
47.0166 -93.0201 -96.3913 6.6182 -4.0371 -4.4277

JOB |

Energies

Energy Value Units
SCF Done: -847.870782290 Eh
Zero-point correction 0.443376 Eh
Thermal correction to Energy 0.463295 Eh
Thermal correction to Enthalpy 0.464239 Eh
Thermal correction to Gibbs Free Energy 0.395684 Eh
Sum of electronic and zero-point Energies -847.427407 Eh
Sum of electronic and thermal Energies -847.407487 Eh
Sum of electronic and thermal Enthalpies -847.406543 Eh
Sum of electronic and thermal Free Energies -847.475099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9153 1.2242 1.4209 6.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
45.6853 -95.0707 -94.9981 -1.4590 -7.0846 4.2995

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