GENERAL INFO

Title: 000067265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41395
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: -900.483669418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2638 -7.8978 0.3099 8.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0507 -128.2774 -115.3851 8.7325 1.0936 0.8156

JOB |

Energies

Energy Value Units
SCF Done: -900.483650110 Eh
Zero-point correction 0.329706 Eh
Thermal correction to Energy 0.350881 Eh
Thermal correction to Enthalpy 0.351825 Eh
Thermal correction to Gibbs Free Energy 0.276270 Eh
Sum of electronic and zero-point Energies -900.153944 Eh
Sum of electronic and thermal Energies -900.132769 Eh
Sum of electronic and thermal Enthalpies -900.131825 Eh
Sum of electronic and thermal Free Energies -900.207380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1742 -7.9287 -0.0559 8.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0385 -126.5966 -115.2421 -8.1826 1.9463 -0.7690

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