GENERAL INFO

Title: 000206837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.786905638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7372 -0.5012 0.0312 3.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5285 -114.2489 -106.6246 5.5320 -5.7233 1.4680

JOB |

Energies

Energy Value Units
SCF Done: -784.786946203 Eh
Zero-point correction 0.267355 Eh
Thermal correction to Energy 0.282112 Eh
Thermal correction to Enthalpy 0.283056 Eh
Thermal correction to Gibbs Free Energy 0.224892 Eh
Sum of electronic and zero-point Energies -784.519592 Eh
Sum of electronic and thermal Energies -784.504835 Eh
Sum of electronic and thermal Enthalpies -784.503890 Eh
Sum of electronic and thermal Free Energies -784.562054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7277 -0.5663 -0.0385 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4086 -114.6687 -106.7403 6.4989 -2.3165 -1.0970

Report data Creative Commons License
This HTML file Creative Commons License