GENERAL INFO

Title: 000106642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86446
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: -461.607407464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2012 2.6430 -1.9431 3.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9379 -65.7117 -63.8999 2.8747 6.7366 3.9081

JOB |

Energies

Energy Value Units
SCF Done: -461.607361790 Eh
Zero-point correction 0.250551 Eh
Thermal correction to Energy 0.264503 Eh
Thermal correction to Enthalpy 0.265447 Eh
Thermal correction to Gibbs Free Energy 0.208072 Eh
Sum of electronic and zero-point Energies -461.356811 Eh
Sum of electronic and thermal Energies -461.342859 Eh
Sum of electronic and thermal Enthalpies -461.341914 Eh
Sum of electronic and thermal Free Energies -461.399290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2082 2.4801 2.1466 3.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8080 -65.2540 -64.7638 -3.3890 6.3933 -4.0867

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