GENERAL INFO

Title: 000160907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.842474244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6500 2.1801 -1.1952 7.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5055 -63.0500 -60.0927 -1.0417 0.4365 1.3174

JOB |

Energies

Energy Value Units
SCF Done: -555.842458571 Eh
Zero-point correction 0.235018 Eh
Thermal correction to Energy 0.247715 Eh
Thermal correction to Enthalpy 0.248659 Eh
Thermal correction to Gibbs Free Energy 0.196515 Eh
Sum of electronic and zero-point Energies -555.607440 Eh
Sum of electronic and thermal Energies -555.594744 Eh
Sum of electronic and thermal Enthalpies -555.593800 Eh
Sum of electronic and thermal Free Energies -555.645943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2379 -2.7626 0.6582 6.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3973 -63.3282 -59.6379 0.0044 0.4470 0.4022

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