GENERAL INFO

Title: 000026084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -901.682089498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7580 1.1204 1.9717 2.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7099 -107.9501 -111.9715 -8.4019 11.1893 3.3303

JOB |

Energies

Energy Value Units
SCF Done: -901.682015344 Eh
Zero-point correction 0.350225 Eh
Thermal correction to Energy 0.372041 Eh
Thermal correction to Enthalpy 0.372985 Eh
Thermal correction to Gibbs Free Energy 0.297548 Eh
Sum of electronic and zero-point Energies -901.331790 Eh
Sum of electronic and thermal Energies -901.309974 Eh
Sum of electronic and thermal Enthalpies -901.309030 Eh
Sum of electronic and thermal Free Energies -901.384467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8541 1.8098 1.2319 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8747 -106.3961 -116.3845 -0.1134 12.9981 0.8301

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