GENERAL INFO

Title: 000163089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.617083085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1088 3.5748 -0.6897 7.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8099 -52.8833 -55.2866 -3.2433 0.9882 1.5316

JOB |

Energies

Energy Value Units
SCF Done: -459.617112277 Eh
Zero-point correction 0.219688 Eh
Thermal correction to Energy 0.231524 Eh
Thermal correction to Enthalpy 0.232469 Eh
Thermal correction to Gibbs Free Energy 0.182547 Eh
Sum of electronic and zero-point Energies -459.397425 Eh
Sum of electronic and thermal Energies -459.385588 Eh
Sum of electronic and thermal Enthalpies -459.384644 Eh
Sum of electronic and thermal Free Energies -459.434565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5452 3.3223 0.3419 6.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6863 -52.8844 -55.2133 4.7131 1.9413 -1.5841

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