GENERAL INFO

Title: 000227156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO3
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: -1166.80408212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7665 1.3949 -0.8454 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5673 -148.8190 -148.7692 0.5949 -3.1290 -3.4587

JOB |

Energies

Energy Value Units
SCF Done: -1166.80406476 Eh
Zero-point correction 0.358895 Eh
Thermal correction to Energy 0.381951 Eh
Thermal correction to Enthalpy 0.382895 Eh
Thermal correction to Gibbs Free Energy 0.302848 Eh
Sum of electronic and zero-point Energies -1166.445169 Eh
Sum of electronic and thermal Energies -1166.422114 Eh
Sum of electronic and thermal Enthalpies -1166.421170 Eh
Sum of electronic and thermal Free Energies -1166.501217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6694 1.6845 0.3949 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0774 -145.0147 -152.3628 2.9845 -1.0968 -0.2510

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