GENERAL INFO

Title: 000235103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.644316783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9656 0.9297 1.5263 5.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6354 -106.1522 -98.3612 -12.8327 -0.7028 -1.6181

JOB |

Energies

Energy Value Units
SCF Done: -747.644361857 Eh
Zero-point correction 0.262958 Eh
Thermal correction to Energy 0.279261 Eh
Thermal correction to Enthalpy 0.280205 Eh
Thermal correction to Gibbs Free Energy 0.218722 Eh
Sum of electronic and zero-point Energies -747.381404 Eh
Sum of electronic and thermal Energies -747.365101 Eh
Sum of electronic and thermal Enthalpies -747.364157 Eh
Sum of electronic and thermal Free Energies -747.425640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0824 -1.1752 -0.8025 5.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4957 -106.6225 -98.3869 12.7221 -2.2332 1.0489

Report data Creative Commons License
This HTML file Creative Commons License