GENERAL INFO

Title: 000244349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149294
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: -939.125331119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6113 -2.1072 -2.0818 3.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9991 -129.4621 -132.7180 -3.8979 1.7608 -7.5211

JOB |

Energies

Energy Value Units
SCF Done: -939.125301545 Eh
Zero-point correction 0.316076 Eh
Thermal correction to Energy 0.335344 Eh
Thermal correction to Enthalpy 0.336288 Eh
Thermal correction to Gibbs Free Energy 0.264752 Eh
Sum of electronic and zero-point Energies -938.809226 Eh
Sum of electronic and thermal Energies -938.789957 Eh
Sum of electronic and thermal Enthalpies -938.789013 Eh
Sum of electronic and thermal Free Energies -938.860550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7373 2.1833 -1.8942 3.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5311 -129.7212 -131.7296 -3.9196 -0.4948 6.6410

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