GENERAL INFO

Title: 000068677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 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: -1145.70130533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4134 2.5902 -1.3241 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9939 -142.6700 -156.9687 0.2110 0.1530 12.4316

JOB |

Energies

Energy Value Units
SCF Done: -1145.70127689 Eh
Zero-point correction 0.348669 Eh
Thermal correction to Energy 0.371069 Eh
Thermal correction to Enthalpy 0.372013 Eh
Thermal correction to Gibbs Free Energy 0.294155 Eh
Sum of electronic and zero-point Energies -1145.352608 Eh
Sum of electronic and thermal Energies -1145.330208 Eh
Sum of electronic and thermal Enthalpies -1145.329264 Eh
Sum of electronic and thermal Free Energies -1145.407122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4537 2.2164 1.8546 3.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1323 -138.5018 -161.4552 0.1139 0.1323 -8.4891

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