GENERAL INFO

Title: 000040348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -844.775167097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8202 -0.9380 0.5617 1.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0141 -114.8490 -117.0462 -0.6570 -2.9998 -1.3841

JOB |

Energies

Energy Value Units
SCF Done: -844.775191497 Eh
Zero-point correction 0.367756 Eh
Thermal correction to Energy 0.388276 Eh
Thermal correction to Enthalpy 0.389221 Eh
Thermal correction to Gibbs Free Energy 0.314756 Eh
Sum of electronic and zero-point Energies -844.407435 Eh
Sum of electronic and thermal Energies -844.386915 Eh
Sum of electronic and thermal Enthalpies -844.385971 Eh
Sum of electronic and thermal Free Energies -844.460436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8383 0.8510 -0.6638 1.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4586 -115.1741 -116.8030 1.3783 2.5786 -1.5402

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