GENERAL INFO

Title: 000126246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65562
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: -1014.77135306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7399 -0.7270 -0.0600 1.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5824 -120.0258 -134.6642 -1.5394 -3.2363 -1.6642

JOB |

Energies

Energy Value Units
SCF Done: -1014.77127626 Eh
Zero-point correction 0.352846 Eh
Thermal correction to Energy 0.373216 Eh
Thermal correction to Enthalpy 0.374160 Eh
Thermal correction to Gibbs Free Energy 0.301013 Eh
Sum of electronic and zero-point Energies -1014.418431 Eh
Sum of electronic and thermal Energies -1014.398061 Eh
Sum of electronic and thermal Enthalpies -1014.397116 Eh
Sum of electronic and thermal Free Energies -1014.470263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8607 0.3124 0.0027 1.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6238 -118.7720 -134.1373 6.1556 3.0698 -2.8039

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