GENERAL INFO

Title: 000287132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO2
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: -1091.52619988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2572 -1.9527 -0.0218 2.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1927 -145.5810 -143.2982 -2.7558 -4.3942 3.3860

JOB |

Energies

Energy Value Units
SCF Done: -1091.52618137 Eh
Zero-point correction 0.352669 Eh
Thermal correction to Energy 0.374583 Eh
Thermal correction to Enthalpy 0.375527 Eh
Thermal correction to Gibbs Free Energy 0.300293 Eh
Sum of electronic and zero-point Energies -1091.173512 Eh
Sum of electronic and thermal Energies -1091.151598 Eh
Sum of electronic and thermal Enthalpies -1091.150654 Eh
Sum of electronic and thermal Free Energies -1091.225889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2810 1.9254 0.2088 2.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0552 -144.3754 -144.6130 -3.6489 3.2242 -3.5103

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