GENERAL INFO

Title: 000053343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1068.42255656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4357 0.0576 0.1841 3.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3390 -129.7929 -139.6266 -0.9469 -5.7342 8.2301

JOB |

Energies

Energy Value Units
SCF Done: -1068.42254037 Eh
Zero-point correction 0.315880 Eh
Thermal correction to Energy 0.335983 Eh
Thermal correction to Enthalpy 0.336927 Eh
Thermal correction to Gibbs Free Energy 0.266206 Eh
Sum of electronic and zero-point Energies -1068.106660 Eh
Sum of electronic and thermal Energies -1068.086557 Eh
Sum of electronic and thermal Enthalpies -1068.085613 Eh
Sum of electronic and thermal Free Energies -1068.156334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4280 -0.1765 0.2510 3.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8202 -125.2025 -144.5748 -3.7363 4.0068 0.0875

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