GENERAL INFO

Title: 000053624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1
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: -919.503299254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1115 -0.8903 0.5691 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1131 -128.1311 -126.2734 19.6829 -5.9447 1.2208

JOB |

Energies

Energy Value Units
SCF Done: -919.503301902 Eh
Zero-point correction 0.343629 Eh
Thermal correction to Energy 0.363345 Eh
Thermal correction to Enthalpy 0.364290 Eh
Thermal correction to Gibbs Free Energy 0.292807 Eh
Sum of electronic and zero-point Energies -919.159672 Eh
Sum of electronic and thermal Energies -919.139957 Eh
Sum of electronic and thermal Enthalpies -919.139012 Eh
Sum of electronic and thermal Free Energies -919.210495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1012 0.9408 -0.5439 3.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8123 -128.8803 -126.1448 -20.1513 5.5987 1.1391

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