GENERAL INFO

Title: 000275645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO
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: -940.360478130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8194 -2.6747 2.1439 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7303 -122.3904 -136.0856 5.8600 -6.0977 1.2980

JOB |

Energies

Energy Value Units
SCF Done: -940.360391643 Eh
Zero-point correction 0.339090 Eh
Thermal correction to Energy 0.358782 Eh
Thermal correction to Enthalpy 0.359726 Eh
Thermal correction to Gibbs Free Energy 0.288214 Eh
Sum of electronic and zero-point Energies -940.021302 Eh
Sum of electronic and thermal Energies -940.001610 Eh
Sum of electronic and thermal Enthalpies -940.000666 Eh
Sum of electronic and thermal Free Energies -940.072177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5080 -2.7533 -2.1400 3.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3197 -123.4206 -136.3711 -5.5981 -5.2422 -2.0780

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