GENERAL INFO

Title: 000191159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -669.621657917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9289 -1.6795 -0.8741 2.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0827 -79.5521 -84.0693 -1.3920 -4.9903 -4.6022

JOB |

Energies

Energy Value Units
SCF Done: -669.621623580 Eh
Zero-point correction 0.238071 Eh
Thermal correction to Energy 0.253044 Eh
Thermal correction to Enthalpy 0.253988 Eh
Thermal correction to Gibbs Free Energy 0.193671 Eh
Sum of electronic and zero-point Energies -669.383553 Eh
Sum of electronic and thermal Energies -669.368580 Eh
Sum of electronic and thermal Enthalpies -669.367635 Eh
Sum of electronic and thermal Free Energies -669.427953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1634 -0.9710 -1.2957 2.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2401 -77.0809 -87.2533 1.0140 -4.0809 -2.4528

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