GENERAL INFO

Title: 000034137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21457
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: -941.984738142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7160 -2.0153 -0.5539 2.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3298 -125.3646 -126.8902 4.8975 4.1060 -2.8800

JOB |

Energies

Energy Value Units
SCF Done: -941.984691818 Eh
Zero-point correction 0.391052 Eh
Thermal correction to Energy 0.412703 Eh
Thermal correction to Enthalpy 0.413647 Eh
Thermal correction to Gibbs Free Energy 0.336545 Eh
Sum of electronic and zero-point Energies -941.593640 Eh
Sum of electronic and thermal Energies -941.571989 Eh
Sum of electronic and thermal Enthalpies -941.571045 Eh
Sum of electronic and thermal Free Energies -941.648147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6783 -2.0306 -0.6117 2.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6074 -125.2948 -126.9515 3.8804 3.6015 -2.7169

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