GENERAL INFO

Title: 000075092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -460.493607329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9823 -2.4702 3.1232 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3145 -56.8068 -63.7098 -11.4318 7.9725 -1.1930

JOB |

Energies

Energy Value Units
SCF Done: -460.493560219 Eh
Zero-point correction 0.229026 Eh
Thermal correction to Energy 0.242070 Eh
Thermal correction to Enthalpy 0.243015 Eh
Thermal correction to Gibbs Free Energy 0.187342 Eh
Sum of electronic and zero-point Energies -460.264535 Eh
Sum of electronic and thermal Energies -460.251490 Eh
Sum of electronic and thermal Enthalpies -460.250546 Eh
Sum of electronic and thermal Free Energies -460.306218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9323 2.8546 2.8112 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2526 -56.8269 -64.2856 -12.6183 -6.7994 -0.0537

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