GENERAL INFO

Title: 000121891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1018.14741485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0067 -5.1527 -0.5443 5.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1272 -149.1360 -132.1837 2.2583 -3.3317 -2.8477

JOB |

Energies

Energy Value Units
SCF Done: -1018.14733543 Eh
Zero-point correction 0.405867 Eh
Thermal correction to Energy 0.427396 Eh
Thermal correction to Enthalpy 0.428340 Eh
Thermal correction to Gibbs Free Energy 0.352403 Eh
Sum of electronic and zero-point Energies -1017.741468 Eh
Sum of electronic and thermal Energies -1017.719939 Eh
Sum of electronic and thermal Enthalpies -1017.718995 Eh
Sum of electronic and thermal Free Energies -1017.794932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0830 5.0593 0.8861 5.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6712 -148.8407 -132.6742 -1.6030 3.3803 -3.9999

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