GENERAL INFO

Title: 000060399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -825.436043209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5505 -2.8530 -4.1580 6.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5230 -103.1455 -111.6904 9.9178 8.2955 8.5109

JOB |

Energies

Energy Value Units
SCF Done: -825.435930374 Eh
Zero-point correction 0.329964 Eh
Thermal correction to Energy 0.347866 Eh
Thermal correction to Enthalpy 0.348810 Eh
Thermal correction to Gibbs Free Energy 0.281912 Eh
Sum of electronic and zero-point Energies -825.105967 Eh
Sum of electronic and thermal Energies -825.088065 Eh
Sum of electronic and thermal Enthalpies -825.087120 Eh
Sum of electronic and thermal Free Energies -825.154018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5412 -4.1250 -2.9120 6.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3956 -98.4651 -116.3657 12.6823 4.5829 3.4833

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