GENERAL INFO

Title: 000041287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1017.26248764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7903 5.8032 1.2758 16.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8457 -98.1749 -124.9577 32.3874 1.2182 -7.3333

JOB |

Energies

Energy Value Units
SCF Done: -1017.26254796 Eh
Zero-point correction 0.392036 Eh
Thermal correction to Energy 0.414988 Eh
Thermal correction to Enthalpy 0.415932 Eh
Thermal correction to Gibbs Free Energy 0.337232 Eh
Sum of electronic and zero-point Energies -1016.870512 Eh
Sum of electronic and thermal Energies -1016.847560 Eh
Sum of electronic and thermal Enthalpies -1016.846616 Eh
Sum of electronic and thermal Free Energies -1016.925316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1019 -2.7061 -1.8026 15.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0053 -110.5905 -126.9551 6.6339 4.0737 -3.1651

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