GENERAL INFO

Title: 000266840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165594
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: -709.643537446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3505 3.6098 -3.7498 5.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1881 -103.2215 -97.0585 4.4548 0.2103 1.6686

JOB |

Energies

Energy Value Units
SCF Done: -709.643532768 Eh
Zero-point correction 0.258302 Eh
Thermal correction to Energy 0.274164 Eh
Thermal correction to Enthalpy 0.275108 Eh
Thermal correction to Gibbs Free Energy 0.215118 Eh
Sum of electronic and zero-point Energies -709.385231 Eh
Sum of electronic and thermal Energies -709.369369 Eh
Sum of electronic and thermal Enthalpies -709.368425 Eh
Sum of electronic and thermal Free Energies -709.428415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7471 -4.8413 1.2804 5.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7937 -102.8119 -97.1682 -5.0960 -1.9823 -2.4089

Report data Creative Commons License
This HTML file Creative Commons License