GENERAL INFO

Title: 000058159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35531
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: -902.639702435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1797 2.6960 2.6636 4.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9712 -113.0441 -120.4853 0.3097 -2.1468 0.5334

JOB |

Energies

Energy Value Units
SCF Done: -902.639701511 Eh
Zero-point correction 0.361827 Eh
Thermal correction to Energy 0.382339 Eh
Thermal correction to Enthalpy 0.383284 Eh
Thermal correction to Gibbs Free Energy 0.309927 Eh
Sum of electronic and zero-point Energies -902.277874 Eh
Sum of electronic and thermal Energies -902.257362 Eh
Sum of electronic and thermal Enthalpies -902.256418 Eh
Sum of electronic and thermal Free Energies -902.329775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1168 2.6932 -2.7167 4.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9889 -113.0714 -120.5845 -0.2250 -2.2003 -0.5572

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