GENERAL INFO

Title: 000088758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 4
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: -1202.58350479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2625 1.0312 3.3090 3.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2070 -145.7130 -151.0484 14.2589 -13.6607 4.9096

JOB |

Energies

Energy Value Units
SCF Done: -1202.58348922 Eh
Zero-point correction 0.413664 Eh
Thermal correction to Energy 0.440463 Eh
Thermal correction to Enthalpy 0.441407 Eh
Thermal correction to Gibbs Free Energy 0.353530 Eh
Sum of electronic and zero-point Energies -1202.169826 Eh
Sum of electronic and thermal Energies -1202.143027 Eh
Sum of electronic and thermal Enthalpies -1202.142083 Eh
Sum of electronic and thermal Free Energies -1202.229959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8073 -0.2329 -3.2074 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1984 -135.3901 -153.0207 -13.9870 12.5646 1.7610

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