GENERAL INFO

Title: 000280143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O2
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: -1145.67217543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3458 -2.8193 1.3263 4.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2702 -152.2832 -147.2937 16.5365 15.0760 2.0909

JOB |

Energies

Energy Value Units
SCF Done: -1145.67217948 Eh
Zero-point correction 0.348625 Eh
Thermal correction to Energy 0.371001 Eh
Thermal correction to Enthalpy 0.371945 Eh
Thermal correction to Gibbs Free Energy 0.295785 Eh
Sum of electronic and zero-point Energies -1145.323554 Eh
Sum of electronic and thermal Energies -1145.301179 Eh
Sum of electronic and thermal Enthalpies -1145.300235 Eh
Sum of electronic and thermal Free Energies -1145.376395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4299 2.7721 1.2059 4.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0685 -152.7618 -149.9881 17.8521 -13.0971 -0.8920

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