GENERAL INFO

Title: 000045026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -977.901776644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3847 -4.2271 1.7680 5.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5875 -131.2513 -133.5965 -9.5071 1.2879 4.8347

JOB |

Energies

Energy Value Units
SCF Done: -977.901723693 Eh
Zero-point correction 0.369000 Eh
Thermal correction to Energy 0.388934 Eh
Thermal correction to Enthalpy 0.389878 Eh
Thermal correction to Gibbs Free Energy 0.320119 Eh
Sum of electronic and zero-point Energies -977.532723 Eh
Sum of electronic and thermal Energies -977.512790 Eh
Sum of electronic and thermal Enthalpies -977.511846 Eh
Sum of electronic and thermal Free Energies -977.581605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4646 5.3944 1.1005 5.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3537 -122.4668 -132.4758 -15.3369 -1.3808 -5.5450

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