GENERAL INFO

Title: 000164585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -863.525126576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4818 4.5005 2.0814 5.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2214 -133.2910 -111.5519 7.2833 -10.6417 4.0591

JOB |

Energies

Energy Value Units
SCF Done: -863.525032895 Eh
Zero-point correction 0.334849 Eh
Thermal correction to Energy 0.353933 Eh
Thermal correction to Enthalpy 0.354877 Eh
Thermal correction to Gibbs Free Energy 0.284070 Eh
Sum of electronic and zero-point Energies -863.190184 Eh
Sum of electronic and thermal Energies -863.171100 Eh
Sum of electronic and thermal Enthalpies -863.170156 Eh
Sum of electronic and thermal Free Energies -863.240963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8766 -4.2546 2.0899 5.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9365 -134.6819 -109.9207 7.1669 9.4460 -2.8138

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