GENERAL INFO

Title: 000056137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -540.118179049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4871 -0.3806 0.6785 1.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1890 -77.8386 -74.8089 11.7682 -1.7977 -1.5541

JOB |

Energies

Energy Value Units
SCF Done: -540.118102532 Eh
Zero-point correction 0.306514 Eh
Thermal correction to Energy 0.323104 Eh
Thermal correction to Enthalpy 0.324048 Eh
Thermal correction to Gibbs Free Energy 0.260265 Eh
Sum of electronic and zero-point Energies -539.811588 Eh
Sum of electronic and thermal Energies -539.794998 Eh
Sum of electronic and thermal Enthalpies -539.794054 Eh
Sum of electronic and thermal Free Energies -539.857837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4777 -0.4360 -0.6648 1.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9564 -77.8320 -75.0417 -11.8080 -0.9993 1.6238

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