GENERAL INFO

Title: 000085930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 4 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: -1178.92545049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0933 6.0212 -3.5776 9.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4987 -153.1022 -158.5493 -10.7625 1.7203 -3.1040

JOB |

Energies

Energy Value Units
SCF Done: -1178.92540231 Eh
Zero-point correction 0.345310 Eh
Thermal correction to Energy 0.369020 Eh
Thermal correction to Enthalpy 0.369964 Eh
Thermal correction to Gibbs Free Energy 0.289618 Eh
Sum of electronic and zero-point Energies -1178.580092 Eh
Sum of electronic and thermal Energies -1178.556383 Eh
Sum of electronic and thermal Enthalpies -1178.555438 Eh
Sum of electronic and thermal Free Energies -1178.635784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8740 6.8193 2.3695 9.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0614 -152.4808 -158.2276 -8.4714 -7.1288 3.7061

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