GENERAL INFO

Title: 000075970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47640
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: -593.551781086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1963 2.9976 -0.5432 6.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7342 -76.5321 -71.0314 -3.3659 0.2458 0.5454

JOB |

Energies

Energy Value Units
SCF Done: -593.551765846 Eh
Zero-point correction 0.225252 Eh
Thermal correction to Energy 0.240154 Eh
Thermal correction to Enthalpy 0.241098 Eh
Thermal correction to Gibbs Free Energy 0.180233 Eh
Sum of electronic and zero-point Energies -593.326513 Eh
Sum of electronic and thermal Energies -593.311612 Eh
Sum of electronic and thermal Enthalpies -593.310668 Eh
Sum of electronic and thermal Free Energies -593.371533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0171 -3.3325 -0.0883 6.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0500 -77.3206 -71.0135 -4.1353 -0.2971 0.0278

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