GENERAL INFO

Title: 000064585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39978
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: -900.630427963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1002 -1.0970 -2.1625 3.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6543 -108.7652 -115.9370 0.3733 6.6351 0.2779

JOB |

Energies

Energy Value Units
SCF Done: -900.630380175 Eh
Zero-point correction 0.337109 Eh
Thermal correction to Energy 0.354735 Eh
Thermal correction to Enthalpy 0.355679 Eh
Thermal correction to Gibbs Free Energy 0.289816 Eh
Sum of electronic and zero-point Energies -900.293271 Eh
Sum of electronic and thermal Energies -900.275645 Eh
Sum of electronic and thermal Enthalpies -900.274701 Eh
Sum of electronic and thermal Free Energies -900.340564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0223 0.6713 -2.3973 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9244 -109.1005 -116.2090 -0.8461 -6.3992 -1.6159

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