GENERAL INFO

Title: 000057874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 2
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: -997.046123181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8302 0.1605 0.9116 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8884 -127.8946 -132.6735 -11.4123 -2.4028 -9.3384

JOB |

Energies

Energy Value Units
SCF Done: -997.046086094 Eh
Zero-point correction 0.390967 Eh
Thermal correction to Energy 0.414338 Eh
Thermal correction to Enthalpy 0.415282 Eh
Thermal correction to Gibbs Free Energy 0.335771 Eh
Sum of electronic and zero-point Energies -996.655119 Eh
Sum of electronic and thermal Energies -996.631748 Eh
Sum of electronic and thermal Enthalpies -996.630804 Eh
Sum of electronic and thermal Free Energies -996.710315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1687 1.6910 -1.1410 2.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2258 -112.5448 -134.4850 6.4019 7.5842 -6.2786

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