GENERAL INFO

Title: 000040914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1074.58184124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 -0.7942 -1.9067 4.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3331 -137.7978 -145.4638 11.2380 -1.8374 -2.4768

JOB |

Energies

Energy Value Units
SCF Done: -1074.58164947 Eh
Zero-point correction 0.438559 Eh
Thermal correction to Energy 0.463174 Eh
Thermal correction to Enthalpy 0.464118 Eh
Thermal correction to Gibbs Free Energy 0.384764 Eh
Sum of electronic and zero-point Energies -1074.143090 Eh
Sum of electronic and thermal Energies -1074.118475 Eh
Sum of electronic and thermal Enthalpies -1074.117531 Eh
Sum of electronic and thermal Free Energies -1074.196886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5269 -0.1612 -1.9378 4.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1391 -141.6668 -145.6934 12.6268 -1.9515 -1.8395

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