GENERAL INFO

Title: 000154853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -838.809409687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1905 3.9476 0.0038 8.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7379 -93.3945 -114.1083 3.2205 0.0222 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -838.809406514 Eh
Zero-point correction 0.257183 Eh
Thermal correction to Energy 0.272336 Eh
Thermal correction to Enthalpy 0.273281 Eh
Thermal correction to Gibbs Free Energy 0.214587 Eh
Sum of electronic and zero-point Energies -838.552224 Eh
Sum of electronic and thermal Energies -838.537070 Eh
Sum of electronic and thermal Enthalpies -838.536126 Eh
Sum of electronic and thermal Free Energies -838.594819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2780 3.7837 0.0038 8.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8949 -93.5597 -114.1081 2.3993 0.0209 -0.0042

Report data Creative Commons License
This HTML file Creative Commons License