GENERAL INFO

Title: 000223598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131672
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: -784.788914730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8090 3.8912 0.2651 5.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4756 -99.5481 -108.8925 4.7284 -1.5290 3.5787

JOB |

Energies

Energy Value Units
SCF Done: -784.788874230 Eh
Zero-point correction 0.263278 Eh
Thermal correction to Energy 0.279138 Eh
Thermal correction to Enthalpy 0.280082 Eh
Thermal correction to Gibbs Free Energy 0.219118 Eh
Sum of electronic and zero-point Energies -784.525596 Eh
Sum of electronic and thermal Energies -784.509736 Eh
Sum of electronic and thermal Enthalpies -784.508792 Eh
Sum of electronic and thermal Free Energies -784.569756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6400 -4.0560 0.1361 5.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0312 -97.4533 -109.8372 -5.0141 0.7197 2.6296

Report data Creative Commons License
This HTML file Creative Commons License