GENERAL INFO

Title: 000145205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79505
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: -533.243909176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4731 -0.6110 -2.7737 5.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4664 -70.9547 -63.9375 17.2083 -3.5424 -2.1641

JOB |

Energies

Energy Value Units
SCF Done: -533.243902610 Eh
Zero-point correction 0.190052 Eh
Thermal correction to Energy 0.201743 Eh
Thermal correction to Enthalpy 0.202687 Eh
Thermal correction to Gibbs Free Energy 0.151419 Eh
Sum of electronic and zero-point Energies -533.053851 Eh
Sum of electronic and thermal Energies -533.042160 Eh
Sum of electronic and thermal Enthalpies -533.041216 Eh
Sum of electronic and thermal Free Energies -533.092484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2200 -0.8919 3.0779 5.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1076 -68.4286 -65.2860 -16.9447 -4.3067 1.7038

Report data Creative Commons License
This HTML file Creative Commons License