GENERAL INFO

Title: 000132652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74639
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: -900.578026937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0996 0.5280 -2.3773 3.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6675 -99.3471 -120.2057 -7.7827 -12.9728 -7.0712

JOB |

Energies

Energy Value Units
SCF Done: -900.578013802 Eh
Zero-point correction 0.328960 Eh
Thermal correction to Energy 0.350117 Eh
Thermal correction to Enthalpy 0.351061 Eh
Thermal correction to Gibbs Free Energy 0.277800 Eh
Sum of electronic and zero-point Energies -900.249054 Eh
Sum of electronic and thermal Energies -900.227897 Eh
Sum of electronic and thermal Enthalpies -900.226952 Eh
Sum of electronic and thermal Free Energies -900.300214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1557 1.4594 1.8565 3.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9202 -96.7779 -124.0727 1.3001 -12.8833 -1.5786

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