GENERAL INFO

Title: 000180153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109679
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: -516.107288030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2576 -2.0829 0.2478 3.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3269 -60.1434 -64.3298 3.9223 0.3615 0.5786

JOB |

Energies

Energy Value Units
SCF Done: -516.107293244 Eh
Zero-point correction 0.190431 Eh
Thermal correction to Energy 0.202489 Eh
Thermal correction to Enthalpy 0.203433 Eh
Thermal correction to Gibbs Free Energy 0.151974 Eh
Sum of electronic and zero-point Energies -515.916862 Eh
Sum of electronic and thermal Energies -515.904804 Eh
Sum of electronic and thermal Enthalpies -515.903860 Eh
Sum of electronic and thermal Free Energies -515.955320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7839 0.0825 0.8286 3.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3709 -58.1862 -64.4789 -1.6442 -0.7401 0.5391

Report data Creative Commons License
This HTML file Creative Commons License