GENERAL INFO

Title: 000186291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110542
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: -939.835086265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2203 -1.5621 1.8514 4.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1182 -108.6570 -125.9535 -11.7593 -1.0627 -4.1582

JOB |

Energies

Energy Value Units
SCF Done: -939.835032717 Eh
Zero-point correction 0.354247 Eh
Thermal correction to Energy 0.376968 Eh
Thermal correction to Enthalpy 0.377912 Eh
Thermal correction to Gibbs Free Energy 0.301811 Eh
Sum of electronic and zero-point Energies -939.480785 Eh
Sum of electronic and thermal Energies -939.458064 Eh
Sum of electronic and thermal Enthalpies -939.457120 Eh
Sum of electronic and thermal Free Energies -939.533222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1867 -1.8029 1.6833 4.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0286 -106.8807 -126.0559 -11.0761 -4.7745 1.1033

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