GENERAL INFO

Title: 000100722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 2
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: -517.197851854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3364 -0.7630 -0.6982 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8244 -80.0020 -62.2954 3.1631 -2.0364 1.8833

JOB |

Energies

Energy Value Units
SCF Done: -517.197805467 Eh
Zero-point correction 0.201093 Eh
Thermal correction to Energy 0.212612 Eh
Thermal correction to Enthalpy 0.213556 Eh
Thermal correction to Gibbs Free Energy 0.162861 Eh
Sum of electronic and zero-point Energies -516.996712 Eh
Sum of electronic and thermal Energies -516.985193 Eh
Sum of electronic and thermal Enthalpies -516.984249 Eh
Sum of electronic and thermal Free Energies -517.034944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1927 -0.9207 0.9353 2.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6925 -79.9809 -62.9996 -4.1829 -1.8532 -1.5369

Report data Creative Commons License
This HTML file Creative Commons License