GENERAL INFO

Title: 000288628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184021
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: -939.159853183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6087 -0.2348 0.6360 0.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1138 -118.0428 -130.3790 1.5784 -1.1374 -2.2708

JOB |

Energies

Energy Value Units
SCF Done: -939.159861073 Eh
Zero-point correction 0.317714 Eh
Thermal correction to Energy 0.335190 Eh
Thermal correction to Enthalpy 0.336134 Eh
Thermal correction to Gibbs Free Energy 0.272122 Eh
Sum of electronic and zero-point Energies -938.842148 Eh
Sum of electronic and thermal Energies -938.824671 Eh
Sum of electronic and thermal Enthalpies -938.823727 Eh
Sum of electronic and thermal Free Energies -938.887739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5685 0.3594 -0.6163 0.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7278 -118.0369 -130.7887 -2.8426 1.0159 -0.5446

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