GENERAL INFO

Title: 000224057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131285
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: -939.148024421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3437 0.6843 -2.1890 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9222 -127.5535 -131.3223 7.6142 -14.7448 -9.7439

JOB |

Energies

Energy Value Units
SCF Done: -939.148004991 Eh
Zero-point correction 0.316201 Eh
Thermal correction to Energy 0.334978 Eh
Thermal correction to Enthalpy 0.335922 Eh
Thermal correction to Gibbs Free Energy 0.267594 Eh
Sum of electronic and zero-point Energies -938.831804 Eh
Sum of electronic and thermal Energies -938.813027 Eh
Sum of electronic and thermal Enthalpies -938.812083 Eh
Sum of electronic and thermal Free Energies -938.880411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3786 -1.8702 1.2637 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1606 -119.6401 -139.8394 -14.6998 5.7197 -0.0638

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