GENERAL INFO

Title: 000003622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -941.171200134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7062 -6.7408 0.8203 15.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1996 -113.0714 -110.9002 7.6781 0.3275 1.4993

JOB |

Energies

Energy Value Units
SCF Done: -941.171081073 Eh
Zero-point correction 0.384431 Eh
Thermal correction to Energy 0.403616 Eh
Thermal correction to Enthalpy 0.404560 Eh
Thermal correction to Gibbs Free Energy 0.336561 Eh
Sum of electronic and zero-point Energies -940.786650 Eh
Sum of electronic and thermal Energies -940.767465 Eh
Sum of electronic and thermal Enthalpies -940.766521 Eh
Sum of electronic and thermal Free Energies -940.834520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2609 6.0993 -1.3982 14.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9792 -112.8191 -111.3255 -3.4146 -0.5929 1.8134

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