GENERAL INFO

Title: 000028113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18118
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: -1018.03159831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9764 2.3687 2.2320 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1027 -123.0137 -139.9309 4.9529 6.6684 0.8449

JOB |

Energies

Energy Value Units
SCF Done: -1018.03159057 Eh
Zero-point correction 0.398529 Eh
Thermal correction to Energy 0.421881 Eh
Thermal correction to Enthalpy 0.422825 Eh
Thermal correction to Gibbs Free Energy 0.343626 Eh
Sum of electronic and zero-point Energies -1017.633062 Eh
Sum of electronic and thermal Energies -1017.609710 Eh
Sum of electronic and thermal Enthalpies -1017.608766 Eh
Sum of electronic and thermal Free Energies -1017.687964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0531 -2.5059 -1.9615 4.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1456 -123.2180 -139.5991 -5.8668 -6.7473 -0.3893

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