GENERAL INFO

Title: 000154752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -935.704005746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0708 3.8658 -0.1081 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6500 -125.0843 -130.2855 8.8201 10.5128 -0.6281

JOB |

Energies

Energy Value Units
SCF Done: -935.704004542 Eh
Zero-point correction 0.261000 Eh
Thermal correction to Energy 0.279102 Eh
Thermal correction to Enthalpy 0.280046 Eh
Thermal correction to Gibbs Free Energy 0.215054 Eh
Sum of electronic and zero-point Energies -935.443005 Eh
Sum of electronic and thermal Energies -935.424903 Eh
Sum of electronic and thermal Enthalpies -935.423959 Eh
Sum of electronic and thermal Free Energies -935.488951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0973 -3.8178 0.4697 4.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9556 -124.8428 -129.6699 -9.9570 -10.0410 -0.7768

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