GENERAL INFO

Title: 000230874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135456
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: -767.432338966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 2.7605 -0.0008 2.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9101 -106.6020 -113.3345 -0.0564 37.9153 0.0527

JOB |

Energies

Energy Value Units
SCF Done: -767.432339356 Eh
Zero-point correction 0.331307 Eh
Thermal correction to Energy 0.351227 Eh
Thermal correction to Enthalpy 0.352171 Eh
Thermal correction to Gibbs Free Energy 0.276630 Eh
Sum of electronic and zero-point Energies -767.101032 Eh
Sum of electronic and thermal Energies -767.081113 Eh
Sum of electronic and thermal Enthalpies -767.080168 Eh
Sum of electronic and thermal Free Energies -767.155710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -0.0202 -2.7604 2.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6422 -108.6077 -106.8277 39.9015 -0.3723 0.0121

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