GENERAL INFO

Title: 000219631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.23170521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2818 -1.8081 -2.3987 3.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7922 -125.1370 -137.3376 -8.7518 -0.0295 4.1561

JOB |

Energies

Energy Value Units
SCF Done: -1014.23163207 Eh
Zero-point correction 0.318963 Eh
Thermal correction to Energy 0.338639 Eh
Thermal correction to Enthalpy 0.339583 Eh
Thermal correction to Gibbs Free Energy 0.266518 Eh
Sum of electronic and zero-point Energies -1013.912669 Eh
Sum of electronic and thermal Energies -1013.892993 Eh
Sum of electronic and thermal Enthalpies -1013.892049 Eh
Sum of electronic and thermal Free Energies -1013.965114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5176 -1.9272 2.1562 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5247 -123.7317 -138.1661 8.5708 -0.5780 -3.7963

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