GENERAL INFO

Title: 000053497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33375
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: -1091.55083052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1923 -0.1986 -0.6380 3.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8235 -135.6119 -148.0317 4.2697 -4.0091 -7.5366

JOB |

Energies

Energy Value Units
SCF Done: -1091.55085857 Eh
Zero-point correction 0.354677 Eh
Thermal correction to Energy 0.376246 Eh
Thermal correction to Enthalpy 0.377190 Eh
Thermal correction to Gibbs Free Energy 0.302049 Eh
Sum of electronic and zero-point Energies -1091.196181 Eh
Sum of electronic and thermal Energies -1091.174612 Eh
Sum of electronic and thermal Enthalpies -1091.173668 Eh
Sum of electronic and thermal Free Energies -1091.248810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1767 -0.0370 0.7390 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6345 -135.1492 -149.1036 -5.4839 -4.0526 6.4347

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