GENERAL INFO

Title: 000071935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 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: -903.445398755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4470 4.0672 -2.3866 5.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9931 -137.5455 -123.5693 12.2760 -3.4493 0.8700

JOB |

Energies

Energy Value Units
SCF Done: -903.445360546 Eh
Zero-point correction 0.353942 Eh
Thermal correction to Energy 0.374000 Eh
Thermal correction to Enthalpy 0.374944 Eh
Thermal correction to Gibbs Free Energy 0.303789 Eh
Sum of electronic and zero-point Energies -903.091419 Eh
Sum of electronic and thermal Energies -903.071361 Eh
Sum of electronic and thermal Enthalpies -903.070417 Eh
Sum of electronic and thermal Free Energies -903.141572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6736 4.3148 1.5688 5.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5268 -133.5187 -124.5211 -12.9772 -0.4603 0.8801

Report data Creative Commons License
This HTML file Creative Commons License