GENERAL INFO

Title: 000149905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 3
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: -1085.93194928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3306 2.5396 3.9313 5.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2327 -141.8583 -140.7439 -15.7421 -8.7182 -0.9462

JOB |

Energies

Energy Value Units
SCF Done: -1085.93186787 Eh
Zero-point correction 0.343529 Eh
Thermal correction to Energy 0.365069 Eh
Thermal correction to Enthalpy 0.366013 Eh
Thermal correction to Gibbs Free Energy 0.289716 Eh
Sum of electronic and zero-point Energies -1085.588339 Eh
Sum of electronic and thermal Energies -1085.566799 Eh
Sum of electronic and thermal Enthalpies -1085.565854 Eh
Sum of electronic and thermal Free Energies -1085.642152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3461 -3.0387 3.5492 5.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7822 -142.5265 -140.1094 -15.3103 6.3623 0.5826

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