GENERAL INFO

Title: 000218512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129474
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: -784.768255550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 0.6247 1.1023 1.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7828 -107.4527 -96.6708 1.7346 1.8480 -0.7804

JOB |

Energies

Energy Value Units
SCF Done: -784.768249908 Eh
Zero-point correction 0.263594 Eh
Thermal correction to Energy 0.279664 Eh
Thermal correction to Enthalpy 0.280608 Eh
Thermal correction to Gibbs Free Energy 0.216845 Eh
Sum of electronic and zero-point Energies -784.504656 Eh
Sum of electronic and thermal Energies -784.488586 Eh
Sum of electronic and thermal Enthalpies -784.487642 Eh
Sum of electronic and thermal Free Energies -784.551404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4598 0.6330 -1.1436 1.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9862 -107.1314 -96.9069 1.4890 1.7753 2.1925

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