GENERAL INFO

Title: 000002005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/491
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: -593.560635274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5153 -2.3045 4.2119 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1934 -69.8275 -77.1240 3.5108 -7.1477 3.8724

JOB |

Energies

Energy Value Units
SCF Done: -593.560656576 Eh
Zero-point correction 0.225913 Eh
Thermal correction to Energy 0.240464 Eh
Thermal correction to Enthalpy 0.241409 Eh
Thermal correction to Gibbs Free Energy 0.180266 Eh
Sum of electronic and zero-point Energies -593.334743 Eh
Sum of electronic and thermal Energies -593.320192 Eh
Sum of electronic and thermal Enthalpies -593.319248 Eh
Sum of electronic and thermal Free Energies -593.380391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5034 2.8868 -3.8410 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2166 -71.2546 -76.1012 -4.7863 6.5714 4.9496

Report data Creative Commons License
This HTML file Creative Commons License