GENERAL INFO

Title: 000007534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4322
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: -941.990596259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8441 -1.7123 -0.0741 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7679 -128.9901 -124.6937 9.1572 4.9560 1.3920

JOB |

Energies

Energy Value Units
SCF Done: -941.990696746 Eh
Zero-point correction 0.389434 Eh
Thermal correction to Energy 0.411075 Eh
Thermal correction to Enthalpy 0.412019 Eh
Thermal correction to Gibbs Free Energy 0.337952 Eh
Sum of electronic and zero-point Energies -941.601263 Eh
Sum of electronic and thermal Energies -941.579622 Eh
Sum of electronic and thermal Enthalpies -941.578678 Eh
Sum of electronic and thermal Free Energies -941.652745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8228 1.7186 0.3847 4.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3491 -128.3487 -125.4895 10.1994 -2.6567 -2.3473

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