GENERAL INFO

Title: 000264959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.128529103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3250 1.9110 1.9271 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9542 -104.3321 -103.8950 6.8263 1.3975 1.0387

JOB |

Energies

Energy Value Units
SCF Done: -749.128405372 Eh
Zero-point correction 0.304989 Eh
Thermal correction to Energy 0.320977 Eh
Thermal correction to Enthalpy 0.321921 Eh
Thermal correction to Gibbs Free Energy 0.259513 Eh
Sum of electronic and zero-point Energies -748.823416 Eh
Sum of electronic and thermal Energies -748.807428 Eh
Sum of electronic and thermal Enthalpies -748.806484 Eh
Sum of electronic and thermal Free Energies -748.868893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1524 2.1278 -1.8073 3.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6962 -104.5378 -103.3731 -6.6720 0.4068 -1.2995

Report data Creative Commons License
This HTML file Creative Commons License