GENERAL INFO

Title: 000195154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -593.499522792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6719 -0.0389 1.6181 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2368 -80.5594 -69.8965 -6.1171 5.6434 -2.3064

JOB |

Energies

Energy Value Units
SCF Done: -593.499527271 Eh
Zero-point correction 0.229338 Eh
Thermal correction to Energy 0.241202 Eh
Thermal correction to Enthalpy 0.242146 Eh
Thermal correction to Gibbs Free Energy 0.191450 Eh
Sum of electronic and zero-point Energies -593.270190 Eh
Sum of electronic and thermal Energies -593.258326 Eh
Sum of electronic and thermal Enthalpies -593.257381 Eh
Sum of electronic and thermal Free Energies -593.308077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6412 0.0680 1.6296 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9031 -80.5567 -70.2195 -6.1960 -5.4979 2.3030

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