GENERAL INFO

Title: 000257038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO3
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: -1165.56727456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0600 -1.2978 -2.4555 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3507 -144.5303 -166.4472 0.4007 -5.9335 -1.3764

JOB |

Energies

Energy Value Units
SCF Done: -1165.56722542 Eh
Zero-point correction 0.336070 Eh
Thermal correction to Energy 0.358259 Eh
Thermal correction to Enthalpy 0.359204 Eh
Thermal correction to Gibbs Free Energy 0.281551 Eh
Sum of electronic and zero-point Energies -1165.231155 Eh
Sum of electronic and thermal Energies -1165.208966 Eh
Sum of electronic and thermal Enthalpies -1165.208022 Eh
Sum of electronic and thermal Free Energies -1165.285674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2090 -0.9248 -2.6116 2.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9435 -143.6227 -166.6564 3.4981 -4.8584 0.8006

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