GENERAL INFO

Title: 000094293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -403.943795178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1353 4.0269 -0.0449 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2079 -61.9892 -54.5753 1.1201 0.1107 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -403.943790322 Eh
Zero-point correction 0.189050 Eh
Thermal correction to Energy 0.199277 Eh
Thermal correction to Enthalpy 0.200221 Eh
Thermal correction to Gibbs Free Energy 0.154045 Eh
Sum of electronic and zero-point Energies -403.754740 Eh
Sum of electronic and thermal Energies -403.744514 Eh
Sum of electronic and thermal Enthalpies -403.743569 Eh
Sum of electronic and thermal Free Energies -403.789745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1004 4.0275 0.0714 4.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1966 -61.9978 -54.5756 -1.1237 0.1327 -0.1116

Report data Creative Commons License
This HTML file Creative Commons License