GENERAL INFO

Title: 000253580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO
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: -939.153695440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8714 3.5018 0.0006 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5788 -119.0663 -126.8677 11.0105 0.0097 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -939.153702621 Eh
Zero-point correction 0.317250 Eh
Thermal correction to Energy 0.334543 Eh
Thermal correction to Enthalpy 0.335487 Eh
Thermal correction to Gibbs Free Energy 0.271552 Eh
Sum of electronic and zero-point Energies -938.836453 Eh
Sum of electronic and thermal Energies -938.819160 Eh
Sum of electronic and thermal Enthalpies -938.818216 Eh
Sum of electronic and thermal Free Energies -938.882151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8214 -3.5138 -0.0008 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1483 -119.6682 -126.8676 10.8552 -0.0058 -0.0180

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