GENERAL INFO

Title: 000134873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.458904452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1326 -0.8983 -3.2925 3.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8325 -75.8720 -85.0456 -3.1012 -2.0461 0.2628

JOB |

Energies

Energy Value Units
SCF Done: -594.458950429 Eh
Zero-point correction 0.234279 Eh
Thermal correction to Energy 0.247803 Eh
Thermal correction to Enthalpy 0.248747 Eh
Thermal correction to Gibbs Free Energy 0.193538 Eh
Sum of electronic and zero-point Energies -594.224672 Eh
Sum of electronic and thermal Energies -594.211148 Eh
Sum of electronic and thermal Enthalpies -594.210204 Eh
Sum of electronic and thermal Free Energies -594.265413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2762 2.1884 -2.5517 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8003 -77.2049 -83.7601 -2.4667 -0.7094 3.3436

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