GENERAL INFO

Title: 000129285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67257
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: -593.560126923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0718 4.2533 -0.5638 4.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0864 -75.1882 -70.3126 -3.3276 1.2414 -2.8655

JOB |

Energies

Energy Value Units
SCF Done: -593.560109610 Eh
Zero-point correction 0.225379 Eh
Thermal correction to Energy 0.239680 Eh
Thermal correction to Enthalpy 0.240624 Eh
Thermal correction to Gibbs Free Energy 0.182502 Eh
Sum of electronic and zero-point Energies -593.334731 Eh
Sum of electronic and thermal Energies -593.320430 Eh
Sum of electronic and thermal Enthalpies -593.319486 Eh
Sum of electronic and thermal Free Energies -593.377607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0947 4.0907 1.2926 4.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0457 -72.1516 -73.5728 -3.7961 -0.1247 -3.8523

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