GENERAL INFO

Title: 000232869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO
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: -901.102985382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6339 0.3915 1.4111 3.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0805 -123.1352 -121.5195 -0.3761 6.5134 -0.2890

JOB |

Energies

Energy Value Units
SCF Done: -901.103032783 Eh
Zero-point correction 0.312245 Eh
Thermal correction to Energy 0.329877 Eh
Thermal correction to Enthalpy 0.330821 Eh
Thermal correction to Gibbs Free Energy 0.266613 Eh
Sum of electronic and zero-point Energies -900.790788 Eh
Sum of electronic and thermal Energies -900.773156 Eh
Sum of electronic and thermal Enthalpies -900.772212 Eh
Sum of electronic and thermal Free Energies -900.836420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6674 0.4430 1.3299 3.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6895 -123.1491 -121.8053 -0.0553 6.3967 -0.2432

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