GENERAL INFO

Title: 000114126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1049.01169925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4056 -1.4777 0.6249 1.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7260 -128.1556 -133.2903 9.2165 -9.0959 2.0400

JOB |

Energies

Energy Value Units
SCF Done: -1049.01161149 Eh
Zero-point correction 0.274636 Eh
Thermal correction to Energy 0.293208 Eh
Thermal correction to Enthalpy 0.294152 Eh
Thermal correction to Gibbs Free Energy 0.225944 Eh
Sum of electronic and zero-point Energies -1048.736975 Eh
Sum of electronic and thermal Energies -1048.718404 Eh
Sum of electronic and thermal Enthalpies -1048.717460 Eh
Sum of electronic and thermal Free Energies -1048.785667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4302 -1.5402 0.4267 1.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8215 -128.0371 -133.0469 11.0957 -6.6632 2.7569

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