GENERAL INFO

Title: 000053511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -904.670746879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6075 0.9235 0.4232 1.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1901 -121.6448 -138.0266 4.6133 7.0641 -3.2039

JOB |

Energies

Energy Value Units
SCF Done: -904.670617353 Eh
Zero-point correction 0.380262 Eh
Thermal correction to Energy 0.399733 Eh
Thermal correction to Enthalpy 0.400678 Eh
Thermal correction to Gibbs Free Energy 0.332969 Eh
Sum of electronic and zero-point Energies -904.290355 Eh
Sum of electronic and thermal Energies -904.270884 Eh
Sum of electronic and thermal Enthalpies -904.269940 Eh
Sum of electronic and thermal Free Energies -904.337649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5449 -0.9019 -0.6461 1.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2344 -120.8766 -138.5054 -2.8488 -7.7676 1.9668

Report data Creative Commons License
This HTML file Creative Commons License