GENERAL INFO

Title: 000277953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177313
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: -784.769010901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0853 2.0560 0.6300 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1558 -101.0096 -106.4859 3.2754 3.3294 4.7743

JOB |

Energies

Energy Value Units
SCF Done: -784.769007549 Eh
Zero-point correction 0.265294 Eh
Thermal correction to Energy 0.280908 Eh
Thermal correction to Enthalpy 0.281852 Eh
Thermal correction to Gibbs Free Energy 0.220707 Eh
Sum of electronic and zero-point Energies -784.503713 Eh
Sum of electronic and thermal Energies -784.488100 Eh
Sum of electronic and thermal Enthalpies -784.487156 Eh
Sum of electronic and thermal Free Energies -784.548300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 -2.1094 0.4249 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3729 -98.4057 -109.2497 -4.2377 -1.4659 0.4104

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