GENERAL INFO

Title: 000154573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97579
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: -1085.78497814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4306 -0.5265 1.0842 4.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0794 -125.3320 -135.0315 -8.0498 10.4126 -2.3940

JOB |

Energies

Energy Value Units
SCF Done: -1085.78490267 Eh
Zero-point correction 0.335514 Eh
Thermal correction to Energy 0.358747 Eh
Thermal correction to Enthalpy 0.359691 Eh
Thermal correction to Gibbs Free Energy 0.281372 Eh
Sum of electronic and zero-point Energies -1085.449389 Eh
Sum of electronic and thermal Energies -1085.426156 Eh
Sum of electronic and thermal Enthalpies -1085.425212 Eh
Sum of electronic and thermal Free Energies -1085.503530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4487 0.9215 0.6653 4.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5769 -126.7088 -134.5752 -12.7043 -3.8995 -3.5034

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