GENERAL INFO

Title: 000056705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36365
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: -1202.67090084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4577 4.9618 -3.2511 6.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3693 -152.0534 -147.6547 -0.4670 10.5912 4.9157

JOB |

Energies

Energy Value Units
SCF Done: -1202.67085779 Eh
Zero-point correction 0.414267 Eh
Thermal correction to Energy 0.441260 Eh
Thermal correction to Enthalpy 0.442204 Eh
Thermal correction to Gibbs Free Energy 0.354547 Eh
Sum of electronic and zero-point Energies -1202.256591 Eh
Sum of electronic and thermal Energies -1202.229598 Eh
Sum of electronic and thermal Enthalpies -1202.228654 Eh
Sum of electronic and thermal Free Energies -1202.316311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5804 4.8446 3.2941 6.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3702 -152.2847 -148.4479 0.8375 11.4954 -5.2314

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