GENERAL INFO

Title: 000010737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
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: -709.607549676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8461 -4.3361 0.0135 5.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0855 -107.9376 -95.6488 0.5672 -0.0043 0.0438

JOB |

Energies

Energy Value Units
SCF Done: -709.607555703 Eh
Zero-point correction 0.258412 Eh
Thermal correction to Energy 0.273289 Eh
Thermal correction to Enthalpy 0.274233 Eh
Thermal correction to Gibbs Free Energy 0.215462 Eh
Sum of electronic and zero-point Energies -709.349144 Eh
Sum of electronic and thermal Energies -709.334267 Eh
Sum of electronic and thermal Enthalpies -709.333323 Eh
Sum of electronic and thermal Free Energies -709.392094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9279 -4.2812 -0.0029 5.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9825 -108.0843 -95.6491 -2.0162 -0.0008 -0.0123

Report data Creative Commons License
This HTML file Creative Commons License