GENERAL INFO

Title: 000089913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -458.072571530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6369 -2.9805 0.3004 3.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2113 -62.9790 -62.0054 -7.1324 -1.0191 0.4676

JOB |

Energies

Energy Value Units
SCF Done: -458.072574692 Eh
Zero-point correction 0.184527 Eh
Thermal correction to Energy 0.195287 Eh
Thermal correction to Enthalpy 0.196231 Eh
Thermal correction to Gibbs Free Energy 0.148208 Eh
Sum of electronic and zero-point Energies -457.888048 Eh
Sum of electronic and thermal Energies -457.877288 Eh
Sum of electronic and thermal Enthalpies -457.876344 Eh
Sum of electronic and thermal Free Energies -457.924366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5079 -3.0364 -0.3998 3.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7035 -63.4780 -62.0263 6.7734 -0.8736 -0.5172

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