GENERAL INFO

Title: 000060833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1034.14619065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0030 3.7521 -2.1654 7.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7913 -125.2915 -130.1644 10.8277 -2.0069 -0.0520

JOB |

Energies

Energy Value Units
SCF Done: -1034.14614918 Eh
Zero-point correction 0.395001 Eh
Thermal correction to Energy 0.416148 Eh
Thermal correction to Enthalpy 0.417092 Eh
Thermal correction to Gibbs Free Energy 0.343236 Eh
Sum of electronic and zero-point Energies -1033.751149 Eh
Sum of electronic and thermal Energies -1033.730001 Eh
Sum of electronic and thermal Enthalpies -1033.729057 Eh
Sum of electronic and thermal Free Energies -1033.802913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0155 4.1748 -1.0935 7.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2211 -125.4723 -130.1755 11.2959 2.1712 0.6402

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