GENERAL INFO

Title: 000096953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -534.221836122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4297 -1.9368 3.7485 4.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4907 -66.7732 -74.8646 -2.7523 11.0876 -0.2831

JOB |

Energies

Energy Value Units
SCF Done: -534.221872162 Eh
Zero-point correction 0.196240 Eh
Thermal correction to Energy 0.208338 Eh
Thermal correction to Enthalpy 0.209283 Eh
Thermal correction to Gibbs Free Energy 0.158659 Eh
Sum of electronic and zero-point Energies -534.025633 Eh
Sum of electronic and thermal Energies -534.013534 Eh
Sum of electronic and thermal Enthalpies -534.012590 Eh
Sum of electronic and thermal Free Energies -534.063214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2020 2.6727 -3.3555 4.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2256 -64.9593 -76.3323 5.4612 -9.1122 -0.5293

Report data Creative Commons License
This HTML file Creative Commons License