GENERAL INFO

Title: 000052493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 1 O 2
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: -1091.66383627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0113 0.9240 -0.0014 3.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9323 -152.0176 -148.1582 -16.9948 0.0392 -0.0371

JOB |

Energies

Energy Value Units
SCF Done: -1091.66383944 Eh
Zero-point correction 0.353441 Eh
Thermal correction to Energy 0.375254 Eh
Thermal correction to Enthalpy 0.376198 Eh
Thermal correction to Gibbs Free Energy 0.301591 Eh
Sum of electronic and zero-point Energies -1091.310398 Eh
Sum of electronic and thermal Energies -1091.288586 Eh
Sum of electronic and thermal Enthalpies -1091.287641 Eh
Sum of electronic and thermal Free Energies -1091.362249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0080 -0.9345 0.0046 3.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5137 -152.1849 -148.1588 -17.1021 0.0730 0.0630

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