GENERAL INFO

Title: 000043309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29391
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: -1014.62088325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1265 5.9128 0.6156 6.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4542 -124.1128 -126.2356 -11.7124 -3.4904 -2.1280

JOB |

Energies

Energy Value Units
SCF Done: -1014.62089433 Eh
Zero-point correction 0.342252 Eh
Thermal correction to Energy 0.367493 Eh
Thermal correction to Enthalpy 0.368437 Eh
Thermal correction to Gibbs Free Energy 0.285136 Eh
Sum of electronic and zero-point Energies -1014.278642 Eh
Sum of electronic and thermal Energies -1014.253401 Eh
Sum of electronic and thermal Enthalpies -1014.252457 Eh
Sum of electronic and thermal Free Energies -1014.335758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1558 5.8094 -1.2369 6.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7333 -125.0146 -124.8619 -12.5098 0.3772 -2.1683

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