GENERAL INFO

Title: 000235694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO3
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: -1089.46840798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0525 -0.0021 1.7804 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0484 -122.8710 -151.3223 0.0059 0.0247 0.0215

JOB |

Energies

Energy Value Units
SCF Done: -1089.46840510 Eh
Zero-point correction 0.326602 Eh
Thermal correction to Energy 0.346325 Eh
Thermal correction to Enthalpy 0.347270 Eh
Thermal correction to Gibbs Free Energy 0.273168 Eh
Sum of electronic and zero-point Energies -1089.141803 Eh
Sum of electronic and thermal Energies -1089.122080 Eh
Sum of electronic and thermal Enthalpies -1089.121136 Eh
Sum of electronic and thermal Free Energies -1089.195237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0407 0.0019 -1.7874 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1297 -122.8712 -151.2472 -0.0041 0.0628 0.0135

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