GENERAL INFO

Title: 000113868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87384
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: -863.474933568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 2.0771 0.8764 2.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5637 -105.9510 -116.2058 1.8721 2.0428 -6.9791

JOB |

Energies

Energy Value Units
SCF Done: -863.474912839 Eh
Zero-point correction 0.332269 Eh
Thermal correction to Energy 0.351124 Eh
Thermal correction to Enthalpy 0.352069 Eh
Thermal correction to Gibbs Free Energy 0.284507 Eh
Sum of electronic and zero-point Energies -863.142644 Eh
Sum of electronic and thermal Energies -863.123788 Eh
Sum of electronic and thermal Enthalpies -863.122844 Eh
Sum of electronic and thermal Free Energies -863.190406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2491 -2.0279 -0.8573 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2827 -105.8903 -116.3092 -1.3790 -1.3470 -6.9944

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