GENERAL INFO

Title: 000274002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O
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: -994.345383406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2529 -1.0599 1.7907 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8556 -128.2424 -141.2888 3.5738 2.7587 5.2598

JOB |

Energies

Energy Value Units
SCF Done: -994.345413645 Eh
Zero-point correction 0.328910 Eh
Thermal correction to Energy 0.350065 Eh
Thermal correction to Enthalpy 0.351009 Eh
Thermal correction to Gibbs Free Energy 0.275414 Eh
Sum of electronic and zero-point Energies -994.016504 Eh
Sum of electronic and thermal Energies -993.995349 Eh
Sum of electronic and thermal Enthalpies -993.994405 Eh
Sum of electronic and thermal Free Energies -994.069999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4828 0.6250 -1.8204 2.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5719 -129.1599 -140.0453 4.2251 -2.2485 5.2568

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