GENERAL INFO

Title: 000058163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35533
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: -997.026158402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 -2.5886 2.1715 3.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4620 -139.8479 -135.3015 6.8989 5.4128 -0.2711

JOB |

Energies

Energy Value Units
SCF Done: -997.026164743 Eh
Zero-point correction 0.390571 Eh
Thermal correction to Energy 0.413713 Eh
Thermal correction to Enthalpy 0.414658 Eh
Thermal correction to Gibbs Free Energy 0.335710 Eh
Sum of electronic and zero-point Energies -996.635594 Eh
Sum of electronic and thermal Energies -996.612451 Eh
Sum of electronic and thermal Enthalpies -996.611507 Eh
Sum of electronic and thermal Free Energies -996.690455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8454 2.7848 1.9016 3.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2567 -140.1192 -135.0883 6.0703 -5.8909 0.9512

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