GENERAL INFO

Title: 000162275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 2
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: -783.562461666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0680 0.9880 -0.7087 1.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3805 -91.7077 -102.8179 -3.4770 -0.2078 -7.0555

JOB |

Energies

Energy Value Units
SCF Done: -783.562412878 Eh
Zero-point correction 0.239559 Eh
Thermal correction to Energy 0.255640 Eh
Thermal correction to Enthalpy 0.256585 Eh
Thermal correction to Gibbs Free Energy 0.193626 Eh
Sum of electronic and zero-point Energies -783.322854 Eh
Sum of electronic and thermal Energies -783.306773 Eh
Sum of electronic and thermal Enthalpies -783.305828 Eh
Sum of electronic and thermal Free Energies -783.368787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2012 -1.0761 -0.5328 1.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5765 -90.2260 -105.0053 -2.5938 -0.1751 4.7926

Report data Creative Commons License
This HTML file Creative Commons License