GENERAL INFO

Title: 000010918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.842444518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6528 -2.3380 0.8838 7.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5213 -63.3534 -59.7559 -1.1206 0.1659 0.7285

JOB |

Energies

Energy Value Units
SCF Done: -555.842457328 Eh
Zero-point correction 0.235023 Eh
Thermal correction to Energy 0.247714 Eh
Thermal correction to Enthalpy 0.248658 Eh
Thermal correction to Gibbs Free Energy 0.196537 Eh
Sum of electronic and zero-point Energies -555.607434 Eh
Sum of electronic and thermal Energies -555.594743 Eh
Sum of electronic and thermal Enthalpies -555.593799 Eh
Sum of electronic and thermal Free Energies -555.645920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2361 -2.7545 0.6569 6.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4162 -63.2980 -59.6660 0.0117 -0.4841 0.3867

Report data Creative Commons License
This HTML file Creative Commons License