GENERAL INFO

Title: 000157098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1052.71659007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8515 4.2417 -2.7030 6.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3315 -142.7860 -130.4472 -16.7056 -8.1229 -6.1065

JOB |

Energies

Energy Value Units
SCF Done: -1052.71663347 Eh
Zero-point correction 0.354092 Eh
Thermal correction to Energy 0.376899 Eh
Thermal correction to Enthalpy 0.377844 Eh
Thermal correction to Gibbs Free Energy 0.298459 Eh
Sum of electronic and zero-point Energies -1052.362541 Eh
Sum of electronic and thermal Energies -1052.339734 Eh
Sum of electronic and thermal Enthalpies -1052.338790 Eh
Sum of electronic and thermal Free Energies -1052.418174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7638 -4.4098 -2.5539 6.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2190 -143.8005 -130.9885 -16.0015 7.9385 6.8520

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