GENERAL INFO

Title: 000104470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -461.602669194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 -0.2585 1.9800 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2313 -59.8350 -64.1324 -1.9028 -9.0751 1.3264

JOB |

Energies

Energy Value Units
SCF Done: -461.602691782 Eh
Zero-point correction 0.250138 Eh
Thermal correction to Energy 0.263511 Eh
Thermal correction to Enthalpy 0.264455 Eh
Thermal correction to Gibbs Free Energy 0.209160 Eh
Sum of electronic and zero-point Energies -461.352554 Eh
Sum of electronic and thermal Energies -461.339181 Eh
Sum of electronic and thermal Enthalpies -461.338237 Eh
Sum of electronic and thermal Free Energies -461.393532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4226 -0.2162 2.0069 2.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1492 -59.9694 -65.1232 -2.0945 -8.9006 0.8219

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