GENERAL INFO

Title: 000036876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.786390447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8055 -5.2319 0.3634 5.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7658 -120.1929 -120.5413 8.7540 -3.8395 -2.9387

JOB |

Energies

Energy Value Units
SCF Done: -939.786354258 Eh
Zero-point correction 0.357388 Eh
Thermal correction to Energy 0.379138 Eh
Thermal correction to Enthalpy 0.380082 Eh
Thermal correction to Gibbs Free Energy 0.302993 Eh
Sum of electronic and zero-point Energies -939.428966 Eh
Sum of electronic and thermal Energies -939.407216 Eh
Sum of electronic and thermal Enthalpies -939.406272 Eh
Sum of electronic and thermal Free Energies -939.483361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7969 5.1888 0.7822 5.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3627 -119.6562 -121.9845 -10.4643 1.2281 -3.0209

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