GENERAL INFO

Title: 000156448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -900.494639491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7045 1.5794 1.0641 2.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5571 -105.1406 -112.1903 2.2214 -8.5207 -3.4758

JOB |

Energies

Energy Value Units
SCF Done: -900.494603157 Eh
Zero-point correction 0.329398 Eh
Thermal correction to Energy 0.350569 Eh
Thermal correction to Enthalpy 0.351514 Eh
Thermal correction to Gibbs Free Energy 0.280117 Eh
Sum of electronic and zero-point Energies -900.165205 Eh
Sum of electronic and thermal Energies -900.144034 Eh
Sum of electronic and thermal Enthalpies -900.143090 Eh
Sum of electronic and thermal Free Energies -900.214486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7781 -1.4793 1.1533 2.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7687 -105.1191 -112.8656 2.4245 8.2498 2.4808

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