GENERAL INFO

Title: 000060890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 1
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: -867.810060516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2180 0.2524 -2.1548 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0712 -122.9929 -124.9754 2.1384 -2.5940 3.7591

JOB |

Energies

Energy Value Units
SCF Done: -867.810021747 Eh
Zero-point correction 0.393721 Eh
Thermal correction to Energy 0.414782 Eh
Thermal correction to Enthalpy 0.415727 Eh
Thermal correction to Gibbs Free Energy 0.339679 Eh
Sum of electronic and zero-point Energies -867.416301 Eh
Sum of electronic and thermal Energies -867.395239 Eh
Sum of electronic and thermal Enthalpies -867.394295 Eh
Sum of electronic and thermal Free Energies -867.470342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 0.1616 -2.3570 3.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7847 -122.7242 -125.0428 2.2915 -3.0607 3.4752

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