GENERAL INFO

Title: 000001995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 3
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: -593.557882911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0001 0.1775 4.3928 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6544 -76.8564 -76.1790 -1.8252 4.4224 -1.2337

JOB |

Energies

Energy Value Units
SCF Done: -593.557858894 Eh
Zero-point correction 0.225318 Eh
Thermal correction to Energy 0.239740 Eh
Thermal correction to Enthalpy 0.240684 Eh
Thermal correction to Gibbs Free Energy 0.182688 Eh
Sum of electronic and zero-point Energies -593.332541 Eh
Sum of electronic and thermal Energies -593.318119 Eh
Sum of electronic and thermal Enthalpies -593.317175 Eh
Sum of electronic and thermal Free Energies -593.375171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3315 1.1167 -4.1601 4.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7434 -69.9836 -77.9736 6.7076 -1.8112 -2.1841

Report data Creative Commons License
This HTML file Creative Commons License