GENERAL INFO

Title: 000153687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -459.178847473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3076 -3.8252 -1.4574 4.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5830 -71.2730 -59.4701 -1.9722 -1.7705 -3.0363

JOB |

Energies

Energy Value Units
SCF Done: -459.178899407 Eh
Zero-point correction 0.203208 Eh
Thermal correction to Energy 0.215573 Eh
Thermal correction to Enthalpy 0.216518 Eh
Thermal correction to Gibbs Free Energy 0.163130 Eh
Sum of electronic and zero-point Energies -458.975692 Eh
Sum of electronic and thermal Energies -458.963326 Eh
Sum of electronic and thermal Enthalpies -458.962382 Eh
Sum of electronic and thermal Free Energies -459.015769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5501 -4.0194 -0.6246 4.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2533 -72.9562 -58.5434 0.4993 -1.2561 -0.2380

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