GENERAL INFO

Title: 000299483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.612315505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3102 -0.7701 -0.7004 1.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7164 -94.2481 -98.7593 -6.8673 0.9362 -1.4257

JOB |

Energies

Energy Value Units
SCF Done: -709.612294690 Eh
Zero-point correction 0.260822 Eh
Thermal correction to Energy 0.275272 Eh
Thermal correction to Enthalpy 0.276216 Eh
Thermal correction to Gibbs Free Energy 0.218460 Eh
Sum of electronic and zero-point Energies -709.351472 Eh
Sum of electronic and thermal Energies -709.337023 Eh
Sum of electronic and thermal Enthalpies -709.336078 Eh
Sum of electronic and thermal Free Energies -709.393835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3217 -0.8105 -0.6470 1.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5585 -94.7284 -98.5366 -6.5448 1.4524 -1.7012

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