GENERAL INFO

Title: 000055731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37002
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: -1085.80865228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6013 1.4508 -2.3394 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1560 -134.9420 -143.4076 -11.6729 6.4670 2.8361

JOB |

Energies

Energy Value Units
SCF Done: -1085.80865284 Eh
Zero-point correction 0.338120 Eh
Thermal correction to Energy 0.361520 Eh
Thermal correction to Enthalpy 0.362464 Eh
Thermal correction to Gibbs Free Energy 0.284197 Eh
Sum of electronic and zero-point Energies -1085.470533 Eh
Sum of electronic and thermal Energies -1085.447133 Eh
Sum of electronic and thermal Enthalpies -1085.446189 Eh
Sum of electronic and thermal Free Energies -1085.524455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5182 -1.5055 2.3600 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7599 -135.2468 -143.0092 11.1718 -4.7368 3.0934

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