GENERAL INFO

Title: 000026194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -1015.70066362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8711 1.1756 0.8128 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0994 -125.3731 -133.2575 -2.5545 6.5022 -0.7946

JOB |

Energies

Energy Value Units
SCF Done: -1015.70065722 Eh
Zero-point correction 0.356954 Eh
Thermal correction to Energy 0.378206 Eh
Thermal correction to Enthalpy 0.379150 Eh
Thermal correction to Gibbs Free Energy 0.303314 Eh
Sum of electronic and zero-point Energies -1015.343703 Eh
Sum of electronic and thermal Energies -1015.322452 Eh
Sum of electronic and thermal Enthalpies -1015.321507 Eh
Sum of electronic and thermal Free Energies -1015.397343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8453 -1.2695 0.7243 2.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4026 -125.6315 -133.2813 -2.3600 -6.4591 1.0980

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