GENERAL INFO

Title: 000133620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68248
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: -939.826026731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7338 0.0154 0.4664 3.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2804 -129.4959 -113.4822 -9.9754 -4.1032 -3.9762

JOB |

Energies

Energy Value Units
SCF Done: -939.826006761 Eh
Zero-point correction 0.358096 Eh
Thermal correction to Energy 0.380523 Eh
Thermal correction to Enthalpy 0.381467 Eh
Thermal correction to Gibbs Free Energy 0.301229 Eh
Sum of electronic and zero-point Energies -939.467911 Eh
Sum of electronic and thermal Energies -939.445484 Eh
Sum of electronic and thermal Enthalpies -939.444540 Eh
Sum of electronic and thermal Free Energies -939.524777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7370 0.3103 0.3223 3.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8280 -131.0110 -113.6805 -6.6458 3.0477 4.5150

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