GENERAL INFO

Title: 000264967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192546
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: -709.645804333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 -3.3199 1.1127 3.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3533 -100.4627 -98.7783 -0.3202 2.7385 -3.1377

JOB |

Energies

Energy Value Units
SCF Done: -709.645817819 Eh
Zero-point correction 0.260682 Eh
Thermal correction to Energy 0.275612 Eh
Thermal correction to Enthalpy 0.276557 Eh
Thermal correction to Gibbs Free Energy 0.214593 Eh
Sum of electronic and zero-point Energies -709.385136 Eh
Sum of electronic and thermal Energies -709.370205 Eh
Sum of electronic and thermal Enthalpies -709.369261 Eh
Sum of electronic and thermal Free Energies -709.431225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 3.3503 -1.0123 3.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3653 -96.7313 -102.3811 -1.9160 -1.9689 1.9119

Report data Creative Commons License
This HTML file Creative Commons License