GENERAL INFO

Title: 000170542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 3
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: -974.108583545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1486 -5.8935 0.0678 7.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2645 -112.2332 -135.6469 -0.1549 0.2888 -0.6526

JOB |

Energies

Energy Value Units
SCF Done: -974.108585997 Eh
Zero-point correction 0.285953 Eh
Thermal correction to Energy 0.304543 Eh
Thermal correction to Enthalpy 0.305487 Eh
Thermal correction to Gibbs Free Energy 0.238512 Eh
Sum of electronic and zero-point Energies -973.822633 Eh
Sum of electronic and thermal Energies -973.804043 Eh
Sum of electronic and thermal Enthalpies -973.803099 Eh
Sum of electronic and thermal Free Energies -973.870074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1331 5.9047 0.0202 7.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8742 -112.4407 -135.6586 -0.2987 -0.0151 0.0845

Report data Creative Commons License
This HTML file Creative Commons License