GENERAL INFO

Title: 000139827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 2
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: -533.253825119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9568 0.0174 -0.7621 1.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7415 -73.8852 -66.3821 -17.2123 1.8827 8.6783

JOB |

Energies

Energy Value Units
SCF Done: -533.253806057 Eh
Zero-point correction 0.190263 Eh
Thermal correction to Energy 0.201644 Eh
Thermal correction to Enthalpy 0.202589 Eh
Thermal correction to Gibbs Free Energy 0.152607 Eh
Sum of electronic and zero-point Energies -533.063543 Eh
Sum of electronic and thermal Energies -533.052162 Eh
Sum of electronic and thermal Enthalpies -533.051217 Eh
Sum of electronic and thermal Free Energies -533.101199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8983 -0.1084 0.8231 1.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2250 -79.3596 -63.2932 17.0511 2.3756 4.8227

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