GENERAL INFO

Title: 000089944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -460.749138572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 -1.4091 -0.0028 1.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7129 -50.1125 -57.1166 0.4893 -0.0108 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -460.749116177 Eh
Zero-point correction 0.237432 Eh
Thermal correction to Energy 0.249951 Eh
Thermal correction to Enthalpy 0.250895 Eh
Thermal correction to Gibbs Free Energy 0.199789 Eh
Sum of electronic and zero-point Energies -460.511684 Eh
Sum of electronic and thermal Energies -460.499165 Eh
Sum of electronic and thermal Enthalpies -460.498221 Eh
Sum of electronic and thermal Free Energies -460.549327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4907 1.5711 0.0019 1.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7595 -49.9640 -57.1166 -1.2194 0.0031 0.0003

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