GENERAL INFO

Title: 000296169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15NO3
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: -1164.35272594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3458 0.0693 3.1455 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5924 -144.1335 -151.7515 -9.6076 -8.3690 -2.7817

JOB |

Energies

Energy Value Units
SCF Done: -1164.35258113 Eh
Zero-point correction 0.312961 Eh
Thermal correction to Energy 0.334739 Eh
Thermal correction to Enthalpy 0.335683 Eh
Thermal correction to Gibbs Free Energy 0.259403 Eh
Sum of electronic and zero-point Energies -1164.039620 Eh
Sum of electronic and thermal Energies -1164.017842 Eh
Sum of electronic and thermal Enthalpies -1164.016898 Eh
Sum of electronic and thermal Free Energies -1164.093178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6212 2.1671 2.2214 3.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3492 -144.0003 -154.3580 5.6832 8.7487 -1.4334

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