GENERAL INFO

Title: 000289543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.577145369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1364 -0.5298 1.2510 1.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8613 -79.6076 -85.2475 2.8548 -5.1924 -0.4873

JOB |

Energies

Energy Value Units
SCF Done: -669.577066065 Eh
Zero-point correction 0.235851 Eh
Thermal correction to Energy 0.250524 Eh
Thermal correction to Enthalpy 0.251468 Eh
Thermal correction to Gibbs Free Energy 0.194762 Eh
Sum of electronic and zero-point Energies -669.341215 Eh
Sum of electronic and thermal Energies -669.326542 Eh
Sum of electronic and thermal Enthalpies -669.325598 Eh
Sum of electronic and thermal Free Energies -669.382304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1468 -0.4608 -1.2771 1.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9354 -79.8331 -84.9878 -2.5334 -5.4790 0.6619

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