GENERAL INFO

Title: 000125391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76816
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: -593.494360839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5758 -0.7343 1.9003 4.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6135 -69.1812 -74.9558 9.7222 4.5959 5.1712

JOB |

Energies

Energy Value Units
SCF Done: -593.494371879 Eh
Zero-point correction 0.229397 Eh
Thermal correction to Energy 0.241003 Eh
Thermal correction to Enthalpy 0.241947 Eh
Thermal correction to Gibbs Free Energy 0.192584 Eh
Sum of electronic and zero-point Energies -593.264975 Eh
Sum of electronic and thermal Energies -593.253369 Eh
Sum of electronic and thermal Enthalpies -593.252424 Eh
Sum of electronic and thermal Free Energies -593.301788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3488 1.1980 -2.0708 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7560 -65.2276 -75.9473 -9.6309 -2.9415 5.0783

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