GENERAL INFO

Title: 000176954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -516.211707336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1391 0.1288 -0.1633 1.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5232 -58.7970 -57.2050 -5.7013 2.3865 1.1833

JOB |

Energies

Energy Value Units
SCF Done: -516.211753880 Eh
Zero-point correction 0.192369 Eh
Thermal correction to Energy 0.204709 Eh
Thermal correction to Enthalpy 0.205653 Eh
Thermal correction to Gibbs Free Energy 0.152548 Eh
Sum of electronic and zero-point Energies -516.019385 Eh
Sum of electronic and thermal Energies -516.007045 Eh
Sum of electronic and thermal Enthalpies -516.006101 Eh
Sum of electronic and thermal Free Energies -516.059206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1380 -0.1998 0.0780 1.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7666 -59.3525 -56.5882 6.1195 0.8927 -0.1360

Report data Creative Commons License
This HTML file Creative Commons License