GENERAL INFO

Title: 000240830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O2
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: -767.488517561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -7.9563 -0.0179 7.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1072 -108.7742 -101.6739 -0.0041 -1.7355 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -767.488447669 Eh
Zero-point correction 0.332225 Eh
Thermal correction to Energy 0.351941 Eh
Thermal correction to Enthalpy 0.352886 Eh
Thermal correction to Gibbs Free Energy 0.280242 Eh
Sum of electronic and zero-point Energies -767.156223 Eh
Sum of electronic and thermal Energies -767.136506 Eh
Sum of electronic and thermal Enthalpies -767.135562 Eh
Sum of electronic and thermal Free Energies -767.208205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -7.9564 -0.0003 7.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9855 -109.7781 -101.7942 0.0016 -1.3121 -0.0005

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