GENERAL INFO

Title: 000069277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.180175341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0822 3.7903 -0.0371 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1577 -67.2220 -75.9629 -14.5773 0.1505 0.0269

JOB |

Energies

Energy Value Units
SCF Done: -518.180171242 Eh
Zero-point correction 0.207929 Eh
Thermal correction to Energy 0.219195 Eh
Thermal correction to Enthalpy 0.220139 Eh
Thermal correction to Gibbs Free Energy 0.170616 Eh
Sum of electronic and zero-point Energies -517.972242 Eh
Sum of electronic and thermal Energies -517.960976 Eh
Sum of electronic and thermal Enthalpies -517.960032 Eh
Sum of electronic and thermal Free Energies -518.009556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0118 3.8281 0.0319 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9235 -67.8830 -75.9626 14.8875 0.1318 -0.0342

Report data Creative Commons License
This HTML file Creative Commons License