GENERAL INFO

Title: 000118409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 2
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: -994.744897238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9837 -1.4929 -0.3548 9.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3872 -137.7746 -137.3625 -0.0841 -1.0537 0.3897

JOB |

Energies

Energy Value Units
SCF Done: -994.744705431 Eh
Zero-point correction 0.351883 Eh
Thermal correction to Energy 0.370627 Eh
Thermal correction to Enthalpy 0.371571 Eh
Thermal correction to Gibbs Free Energy 0.304945 Eh
Sum of electronic and zero-point Energies -994.392822 Eh
Sum of electronic and thermal Energies -994.374078 Eh
Sum of electronic and thermal Enthalpies -994.373134 Eh
Sum of electronic and thermal Free Energies -994.439760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9555 1.5982 -0.5488 9.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6089 -137.6504 -137.3358 -0.1912 1.4484 -0.5000

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