GENERAL INFO

Title: 000200152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -712.421183198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1506 -1.8720 0.6349 4.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2090 -71.4709 -101.3545 -3.7792 0.0530 -1.6010

JOB |

Energies

Energy Value Units
SCF Done: -712.421198369 Eh
Zero-point correction 0.316364 Eh
Thermal correction to Energy 0.333561 Eh
Thermal correction to Enthalpy 0.334506 Eh
Thermal correction to Gibbs Free Energy 0.272201 Eh
Sum of electronic and zero-point Energies -712.104835 Eh
Sum of electronic and thermal Energies -712.087637 Eh
Sum of electronic and thermal Enthalpies -712.086693 Eh
Sum of electronic and thermal Free Energies -712.148997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2155 -1.6807 -0.4103 4.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2793 -71.4886 -101.3427 4.4177 -0.8635 1.9608

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