GENERAL INFO

Title: 000209941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -863.459820492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7496 2.6835 0.1821 3.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7367 -114.5314 -112.7569 12.1373 8.0456 -2.6086

JOB |

Energies

Energy Value Units
SCF Done: -863.459818348 Eh
Zero-point correction 0.334928 Eh
Thermal correction to Energy 0.353913 Eh
Thermal correction to Enthalpy 0.354857 Eh
Thermal correction to Gibbs Free Energy 0.285266 Eh
Sum of electronic and zero-point Energies -863.124890 Eh
Sum of electronic and thermal Energies -863.105906 Eh
Sum of electronic and thermal Enthalpies -863.104962 Eh
Sum of electronic and thermal Free Energies -863.174553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7443 -2.6768 0.2952 3.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2861 -114.3477 -112.6923 12.0840 -8.1620 2.2707

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