GENERAL INFO

Title: 000256694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.24970928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 -0.8031 0.7028 1.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3997 -127.6511 -130.7466 -1.1279 6.4641 -11.4592

JOB |

Energies

Energy Value Units
SCF Done: -1029.24978315 Eh
Zero-point correction 0.295584 Eh
Thermal correction to Energy 0.317706 Eh
Thermal correction to Enthalpy 0.318650 Eh
Thermal correction to Gibbs Free Energy 0.242289 Eh
Sum of electronic and zero-point Energies -1028.954200 Eh
Sum of electronic and thermal Energies -1028.932077 Eh
Sum of electronic and thermal Enthalpies -1028.931133 Eh
Sum of electronic and thermal Free Energies -1029.007494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6047 -0.5579 -0.7404 1.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2899 -132.1531 -129.2395 -2.0904 -7.7889 10.6817

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