GENERAL INFO

Title: 000055147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -769.683489646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6600 -3.5688 0.4141 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5346 -106.2350 -110.1446 -5.1572 -4.1302 0.6920

JOB |

Energies

Energy Value Units
SCF Done: -769.683457132 Eh
Zero-point correction 0.366104 Eh
Thermal correction to Energy 0.384661 Eh
Thermal correction to Enthalpy 0.385605 Eh
Thermal correction to Gibbs Free Energy 0.319614 Eh
Sum of electronic and zero-point Energies -769.317353 Eh
Sum of electronic and thermal Energies -769.298796 Eh
Sum of electronic and thermal Enthalpies -769.297852 Eh
Sum of electronic and thermal Free Energies -769.363843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6840 -3.5434 0.5671 3.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3006 -106.0031 -110.2878 -5.4483 -3.7970 0.4204

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