GENERAL INFO

Title: 000209957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -902.747540851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6014 -4.0063 0.1847 6.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2336 -120.7993 -120.6914 16.8962 -2.0871 0.3513

JOB |

Energies

Energy Value Units
SCF Done: -902.747569827 Eh
Zero-point correction 0.363276 Eh
Thermal correction to Energy 0.383039 Eh
Thermal correction to Enthalpy 0.383983 Eh
Thermal correction to Gibbs Free Energy 0.313580 Eh
Sum of electronic and zero-point Energies -902.384294 Eh
Sum of electronic and thermal Energies -902.364531 Eh
Sum of electronic and thermal Enthalpies -902.363587 Eh
Sum of electronic and thermal Free Energies -902.433990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5423 4.0618 -0.3557 6.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5589 -121.6086 -120.8651 -17.4678 2.8720 1.0929

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