GENERAL INFO

Title: 000074151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.060742947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4152 0.7977 -1.7555 1.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5677 -55.9355 -59.0162 1.0221 0.0943 2.5981

JOB |

Energies

Energy Value Units
SCF Done: -441.060752429 Eh
Zero-point correction 0.186975 Eh
Thermal correction to Energy 0.198211 Eh
Thermal correction to Enthalpy 0.199155 Eh
Thermal correction to Gibbs Free Energy 0.148911 Eh
Sum of electronic and zero-point Energies -440.873778 Eh
Sum of electronic and thermal Energies -440.862542 Eh
Sum of electronic and thermal Enthalpies -440.861597 Eh
Sum of electronic and thermal Free Energies -440.911841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2985 -1.0820 -1.6218 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4845 -56.8092 -58.3957 0.1457 -0.4455 -2.9093

Report data Creative Commons License
This HTML file Creative Commons License