GENERAL INFO

Title: 000295585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO3
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: -787.407798573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7064 3.4977 3.0568 5.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5834 -109.0517 -109.8177 -9.1418 -6.8190 -4.7468

JOB |

Energies

Energy Value Units
SCF Done: -787.407765283 Eh
Zero-point correction 0.321419 Eh
Thermal correction to Energy 0.339940 Eh
Thermal correction to Enthalpy 0.340884 Eh
Thermal correction to Gibbs Free Energy 0.273850 Eh
Sum of electronic and zero-point Energies -787.086346 Eh
Sum of electronic and thermal Energies -787.067825 Eh
Sum of electronic and thermal Enthalpies -787.066881 Eh
Sum of electronic and thermal Free Energies -787.133915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8768 4.4392 0.9560 5.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2893 -111.2760 -105.6751 -11.9366 -1.6994 -2.9866

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