GENERAL INFO

Title: 000096394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64334
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: -593.540781301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8708 -1.8471 -0.0028 2.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8140 -77.4161 -67.4951 -8.4394 0.9413 2.2787

JOB |

Energies

Energy Value Units
SCF Done: -593.540776687 Eh
Zero-point correction 0.228846 Eh
Thermal correction to Energy 0.241745 Eh
Thermal correction to Enthalpy 0.242689 Eh
Thermal correction to Gibbs Free Energy 0.188888 Eh
Sum of electronic and zero-point Energies -593.311931 Eh
Sum of electronic and thermal Energies -593.299032 Eh
Sum of electronic and thermal Enthalpies -593.298087 Eh
Sum of electronic and thermal Free Energies -593.351888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8985 -1.8337 -0.0155 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5770 -77.8317 -67.4841 -8.3724 0.9331 2.2613

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