GENERAL INFO

Title: 000266069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO2
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: -1015.50989688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 -1.8892 2.6589 3.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2908 -147.2465 -129.2520 -7.0113 0.2574 1.8363

JOB |

Energies

Energy Value Units
SCF Done: -1015.50981924 Eh
Zero-point correction 0.343905 Eh
Thermal correction to Energy 0.364567 Eh
Thermal correction to Enthalpy 0.365512 Eh
Thermal correction to Gibbs Free Energy 0.291241 Eh
Sum of electronic and zero-point Energies -1015.165914 Eh
Sum of electronic and thermal Energies -1015.145252 Eh
Sum of electronic and thermal Enthalpies -1015.144308 Eh
Sum of electronic and thermal Free Energies -1015.218578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 -1.6267 2.8161 3.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4134 -144.5607 -129.6495 -9.6205 0.9153 3.4275

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