GENERAL INFO

Title: 000045693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31661
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: -669.631350978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2429 1.4301 0.0082 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4950 -85.6202 -86.3956 -1.3028 -0.0039 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -669.631351810 Eh
Zero-point correction 0.236533 Eh
Thermal correction to Energy 0.250779 Eh
Thermal correction to Enthalpy 0.251723 Eh
Thermal correction to Gibbs Free Energy 0.195041 Eh
Sum of electronic and zero-point Energies -669.394819 Eh
Sum of electronic and thermal Energies -669.380573 Eh
Sum of electronic and thermal Enthalpies -669.379629 Eh
Sum of electronic and thermal Free Energies -669.436310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 -1.4260 -0.0001 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0085 -85.6597 -86.3956 -1.6696 0.0088 0.0026

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