GENERAL INFO

Title: 000194353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.381435269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4052 3.5121 0.6634 4.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5451 -83.3855 -75.4802 -3.3653 -0.8266 -0.9533

JOB |

Energies

Energy Value Units
SCF Done: -573.381467714 Eh
Zero-point correction 0.222363 Eh
Thermal correction to Energy 0.235151 Eh
Thermal correction to Enthalpy 0.236095 Eh
Thermal correction to Gibbs Free Energy 0.184604 Eh
Sum of electronic and zero-point Energies -573.159105 Eh
Sum of electronic and thermal Energies -573.146317 Eh
Sum of electronic and thermal Enthalpies -573.145373 Eh
Sum of electronic and thermal Free Energies -573.196864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5649 -3.3563 -0.6286 4.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7997 -83.0951 -75.4619 3.7532 1.1057 -0.6228

Report data Creative Commons License
This HTML file Creative Commons License