GENERAL INFO

Title: 000003306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2024
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: -594.474707336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 1.1549 -3.6442 4.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4613 -76.2527 -85.8688 3.7232 0.7795 -0.7430

JOB |

Energies

Energy Value Units
SCF Done: -594.474684508 Eh
Zero-point correction 0.234011 Eh
Thermal correction to Energy 0.247548 Eh
Thermal correction to Enthalpy 0.248492 Eh
Thermal correction to Gibbs Free Energy 0.192330 Eh
Sum of electronic and zero-point Energies -594.240673 Eh
Sum of electronic and thermal Energies -594.227137 Eh
Sum of electronic and thermal Enthalpies -594.226193 Eh
Sum of electronic and thermal Free Energies -594.282354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 2.9545 -2.3332 4.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8904 -78.4440 -83.4428 1.0716 3.6364 3.9827

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