GENERAL INFO

Title: 000057724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -941.959186565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1873 0.1364 0.3271 0.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2705 -120.6734 -125.1356 -1.0425 1.5545 0.4418

JOB |

Energies

Energy Value Units
SCF Done: -941.959194726 Eh
Zero-point correction 0.391156 Eh
Thermal correction to Energy 0.412024 Eh
Thermal correction to Enthalpy 0.412968 Eh
Thermal correction to Gibbs Free Energy 0.338308 Eh
Sum of electronic and zero-point Energies -941.568039 Eh
Sum of electronic and thermal Energies -941.547171 Eh
Sum of electronic and thermal Enthalpies -941.546227 Eh
Sum of electronic and thermal Free Energies -941.620886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1903 0.1308 -0.3278 0.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2467 -120.7250 -125.1604 1.0332 1.3509 -0.6049

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