GENERAL INFO

Title: 000094862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -857.433382728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6591 -5.8743 0.3976 7.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3730 -105.4212 -113.8825 -7.2696 0.8532 -0.1949

JOB |

Energies

Energy Value Units
SCF Done: -857.433374010 Eh
Zero-point correction 0.221829 Eh
Thermal correction to Energy 0.237820 Eh
Thermal correction to Enthalpy 0.238764 Eh
Thermal correction to Gibbs Free Energy 0.174671 Eh
Sum of electronic and zero-point Energies -857.211545 Eh
Sum of electronic and thermal Energies -857.195554 Eh
Sum of electronic and thermal Enthalpies -857.194610 Eh
Sum of electronic and thermal Free Energies -857.258703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6899 5.8628 -0.0902 7.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7120 -105.1486 -113.8828 6.6826 -0.3932 0.3938

Report data Creative Commons License
This HTML file Creative Commons License