GENERAL INFO

Title: 000040359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25722
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: -900.531158582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4152 -0.7875 2.8899 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9011 -114.1885 -110.5406 -7.3685 12.6584 1.6523

JOB |

Energies

Energy Value Units
SCF Done: -900.531140851 Eh
Zero-point correction 0.330517 Eh
Thermal correction to Energy 0.350991 Eh
Thermal correction to Enthalpy 0.351935 Eh
Thermal correction to Gibbs Free Energy 0.278181 Eh
Sum of electronic and zero-point Energies -900.200624 Eh
Sum of electronic and thermal Energies -900.180150 Eh
Sum of electronic and thermal Enthalpies -900.179206 Eh
Sum of electronic and thermal Free Energies -900.252960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4776 -0.0701 2.9847 3.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1138 -112.4885 -112.0760 -4.6600 13.5146 1.3490

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