GENERAL INFO

Title: 000245404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO3
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: -789.804245877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9868 2.3373 -1.0388 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8447 -112.7445 -103.7519 -7.7248 -0.3058 0.2016

JOB |

Energies

Energy Value Units
SCF Done: -789.804183741 Eh
Zero-point correction 0.364972 Eh
Thermal correction to Energy 0.386632 Eh
Thermal correction to Enthalpy 0.387577 Eh
Thermal correction to Gibbs Free Energy 0.309302 Eh
Sum of electronic and zero-point Energies -789.439212 Eh
Sum of electronic and thermal Energies -789.417551 Eh
Sum of electronic and thermal Enthalpies -789.416607 Eh
Sum of electronic and thermal Free Energies -789.494881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9701 2.1807 -1.3490 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8565 -112.3957 -104.2092 -7.8074 0.8624 1.4709

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