GENERAL INFO

Title: 000271817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18N2O
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: -461.630018003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2454 1.0696 -2.8894 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2890 -65.1769 -61.3176 -5.2483 -1.7066 0.9119

JOB |

Energies

Energy Value Units
SCF Done: -461.629996461 Eh
Zero-point correction 0.249474 Eh
Thermal correction to Energy 0.263285 Eh
Thermal correction to Enthalpy 0.264229 Eh
Thermal correction to Gibbs Free Energy 0.208544 Eh
Sum of electronic and zero-point Energies -461.380522 Eh
Sum of electronic and thermal Energies -461.366711 Eh
Sum of electronic and thermal Enthalpies -461.365767 Eh
Sum of electronic and thermal Free Energies -461.421453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2410 -0.1061 -3.0821 3.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4206 -64.1315 -62.5981 -5.5519 0.0710 -1.8390

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