GENERAL INFO

Title: 000002826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1014.76183783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4110 1.3199 -2.1249 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3487 -117.1768 -137.5192 -5.1192 1.9351 -1.9201

JOB |

Energies

Energy Value Units
SCF Done: -1014.76182715 Eh
Zero-point correction 0.351874 Eh
Thermal correction to Energy 0.372605 Eh
Thermal correction to Enthalpy 0.373549 Eh
Thermal correction to Gibbs Free Energy 0.300486 Eh
Sum of electronic and zero-point Energies -1014.409953 Eh
Sum of electronic and thermal Energies -1014.389223 Eh
Sum of electronic and thermal Enthalpies -1014.388278 Eh
Sum of electronic and thermal Free Energies -1014.461341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2766 1.4671 2.1132 2.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8699 -118.2656 -137.3959 3.7347 2.8544 1.6922

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