GENERAL INFO

Title: 000248986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N2O
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: -1071.76504231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9240 -1.4223 -0.5683 6.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3537 -148.1696 -141.7691 9.0143 1.8546 9.4154

JOB |

Energies

Energy Value Units
SCF Done: -1071.76504839 Eh
Zero-point correction 0.367257 Eh
Thermal correction to Energy 0.389035 Eh
Thermal correction to Enthalpy 0.389979 Eh
Thermal correction to Gibbs Free Energy 0.314222 Eh
Sum of electronic and zero-point Energies -1071.397792 Eh
Sum of electronic and thermal Energies -1071.376014 Eh
Sum of electronic and thermal Enthalpies -1071.375070 Eh
Sum of electronic and thermal Free Energies -1071.450826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8999 1.4635 -0.6966 6.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4533 -147.1870 -142.7717 9.2546 -0.9165 -9.4239

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