GENERAL INFO

Title: 000084126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55086
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: -901.734601261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1972 -1.0578 4.0408 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6266 -109.2066 -121.2319 -7.2926 -2.9380 2.1721

JOB |

Energies

Energy Value Units
SCF Done: -901.734598268 Eh
Zero-point correction 0.349353 Eh
Thermal correction to Energy 0.372429 Eh
Thermal correction to Enthalpy 0.373373 Eh
Thermal correction to Gibbs Free Energy 0.291668 Eh
Sum of electronic and zero-point Energies -901.385245 Eh
Sum of electronic and thermal Energies -901.362169 Eh
Sum of electronic and thermal Enthalpies -901.361225 Eh
Sum of electronic and thermal Free Energies -901.442931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1647 1.1499 4.0250 4.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5521 -109.5551 -121.2757 -7.0871 3.1421 -2.5997

Report data Creative Commons License
This HTML file Creative Commons License