GENERAL INFO

Title: 000184088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112912
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: -1052.73986909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3027 3.0749 2.4987 5.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0198 -136.9581 -138.1674 10.0380 18.1510 -0.8989

JOB |

Energies

Energy Value Units
SCF Done: -1052.73982940 Eh
Zero-point correction 0.359702 Eh
Thermal correction to Energy 0.379202 Eh
Thermal correction to Enthalpy 0.380146 Eh
Thermal correction to Gibbs Free Energy 0.309281 Eh
Sum of electronic and zero-point Energies -1052.380127 Eh
Sum of electronic and thermal Energies -1052.360627 Eh
Sum of electronic and thermal Enthalpies -1052.359683 Eh
Sum of electronic and thermal Free Energies -1052.430548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9808 -2.7579 -1.3335 5.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0155 -131.4087 -136.1615 15.3514 -1.2390 2.2665

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