GENERAL INFO

Title: 000179249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110212
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: -516.101990044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3633 -1.8544 1.8091 3.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7716 -62.9727 -61.4913 -1.2806 3.3577 -1.7169

JOB |

Energies

Energy Value Units
SCF Done: -516.101996108 Eh
Zero-point correction 0.190615 Eh
Thermal correction to Energy 0.202628 Eh
Thermal correction to Enthalpy 0.203573 Eh
Thermal correction to Gibbs Free Energy 0.151312 Eh
Sum of electronic and zero-point Energies -515.911381 Eh
Sum of electronic and thermal Energies -515.899368 Eh
Sum of electronic and thermal Enthalpies -515.898424 Eh
Sum of electronic and thermal Free Energies -515.950684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5560 1.8544 1.5248 3.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4202 -62.3932 -60.9726 -1.3854 -3.0892 2.2472

Report data Creative Commons License
This HTML file Creative Commons License