GENERAL INFO

Title: 000159755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -519.324724034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7382 -0.1930 0.7660 1.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9401 -62.1978 -75.9120 -9.3940 -0.8340 -0.5483

JOB |

Energies

Energy Value Units
SCF Done: -519.324728349 Eh
Zero-point correction 0.229822 Eh
Thermal correction to Energy 0.242564 Eh
Thermal correction to Enthalpy 0.243508 Eh
Thermal correction to Gibbs Free Energy 0.190744 Eh
Sum of electronic and zero-point Energies -519.094906 Eh
Sum of electronic and thermal Energies -519.082165 Eh
Sum of electronic and thermal Enthalpies -519.081220 Eh
Sum of electronic and thermal Free Energies -519.133984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 0.0233 0.7720 1.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7122 -64.5742 -75.6672 -9.5349 -0.3515 1.8395

Report data Creative Commons License
This HTML file Creative Commons License