GENERAL INFO

Title: 000003343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1992
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: -1014.74149443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8314 1.1117 2.5125 3.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7394 -128.5518 -125.9651 8.1746 4.0826 5.1393

JOB |

Energies

Energy Value Units
SCF Done: -1014.74144038 Eh
Zero-point correction 0.348457 Eh
Thermal correction to Energy 0.370338 Eh
Thermal correction to Enthalpy 0.371282 Eh
Thermal correction to Gibbs Free Energy 0.294367 Eh
Sum of electronic and zero-point Energies -1014.392983 Eh
Sum of electronic and thermal Energies -1014.371102 Eh
Sum of electronic and thermal Enthalpies -1014.370158 Eh
Sum of electronic and thermal Free Energies -1014.447073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8544 2.4751 -1.1369 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3630 -122.3370 -132.3325 -9.0845 -2.5188 -1.9150

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