GENERAL INFO

Title: 000270769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.713815572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3142 1.3704 3.4733 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4336 -105.7516 -108.3505 -1.0842 7.7263 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -769.713823312 Eh
Zero-point correction 0.361630 Eh
Thermal correction to Energy 0.382107 Eh
Thermal correction to Enthalpy 0.383051 Eh
Thermal correction to Gibbs Free Energy 0.312348 Eh
Sum of electronic and zero-point Energies -769.352193 Eh
Sum of electronic and thermal Energies -769.331716 Eh
Sum of electronic and thermal Enthalpies -769.330772 Eh
Sum of electronic and thermal Free Energies -769.401475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2278 1.3040 3.5300 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9373 -106.0071 -108.1942 -1.4647 7.2729 -0.0282

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