GENERAL INFO

Title: 000059662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -497.246424127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6247 -1.4842 1.7000 2.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2275 -66.5827 -67.0750 -6.5168 5.1875 1.6380

JOB |

Energies

Energy Value Units
SCF Done: -497.246420748 Eh
Zero-point correction 0.210608 Eh
Thermal correction to Energy 0.223174 Eh
Thermal correction to Enthalpy 0.224118 Eh
Thermal correction to Gibbs Free Energy 0.168968 Eh
Sum of electronic and zero-point Energies -497.035813 Eh
Sum of electronic and thermal Energies -497.023247 Eh
Sum of electronic and thermal Enthalpies -497.022303 Eh
Sum of electronic and thermal Free Energies -497.077453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6450 -1.4363 -1.7331 2.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1114 -66.2362 -67.4501 6.4341 5.2870 -1.6399

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