GENERAL INFO

Title: 000084290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -672.058245899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6417 -4.0143 -1.7807 4.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7404 -88.0152 -85.2572 -12.4973 -6.8075 -0.4302

JOB |

Energies

Energy Value Units
SCF Done: -672.058298038 Eh
Zero-point correction 0.281622 Eh
Thermal correction to Energy 0.298874 Eh
Thermal correction to Enthalpy 0.299819 Eh
Thermal correction to Gibbs Free Energy 0.232203 Eh
Sum of electronic and zero-point Energies -671.776676 Eh
Sum of electronic and thermal Energies -671.759424 Eh
Sum of electronic and thermal Enthalpies -671.758479 Eh
Sum of electronic and thermal Free Energies -671.826095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 -4.3285 0.7644 4.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6506 -87.9066 -85.4911 14.1845 -3.8356 0.4079

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