GENERAL INFO

Title: 000297097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO3
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: -827.830663185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6753 -1.5767 0.9013 3.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2514 -117.6092 -109.0848 -4.8111 5.7486 2.6488

JOB |

Energies

Energy Value Units
SCF Done: -827.830608791 Eh
Zero-point correction 0.375932 Eh
Thermal correction to Energy 0.393664 Eh
Thermal correction to Enthalpy 0.394608 Eh
Thermal correction to Gibbs Free Energy 0.329985 Eh
Sum of electronic and zero-point Energies -827.454677 Eh
Sum of electronic and thermal Energies -827.436945 Eh
Sum of electronic and thermal Enthalpies -827.436001 Eh
Sum of electronic and thermal Free Energies -827.500623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6572 -1.7397 -0.6089 3.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1402 -118.4442 -108.4839 5.7851 4.5711 -0.9014

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