GENERAL INFO

Title: 000231184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O
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: -460.411728041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8175 -0.5409 -1.1308 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4211 -59.1810 -63.7291 2.0270 9.0730 1.0239

JOB |

Energies

Energy Value Units
SCF Done: -460.411707319 Eh
Zero-point correction 0.230244 Eh
Thermal correction to Energy 0.241367 Eh
Thermal correction to Enthalpy 0.242311 Eh
Thermal correction to Gibbs Free Energy 0.193504 Eh
Sum of electronic and zero-point Energies -460.181464 Eh
Sum of electronic and thermal Energies -460.170340 Eh
Sum of electronic and thermal Enthalpies -460.169396 Eh
Sum of electronic and thermal Free Energies -460.218203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8185 -0.5568 -1.1214 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2922 -59.0474 -63.9430 2.2009 9.0154 0.9526

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