GENERAL INFO

Title: 000096763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -992.310258963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 -0.2086 0.0715 0.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0248 -128.0220 -141.5789 8.5638 0.9514 -0.1146

JOB |

Energies

Energy Value Units
SCF Done: -992.310259570 Eh
Zero-point correction 0.303643 Eh
Thermal correction to Energy 0.323504 Eh
Thermal correction to Enthalpy 0.324448 Eh
Thermal correction to Gibbs Free Energy 0.250531 Eh
Sum of electronic and zero-point Energies -992.006616 Eh
Sum of electronic and thermal Energies -991.986756 Eh
Sum of electronic and thermal Enthalpies -991.985811 Eh
Sum of electronic and thermal Free Energies -992.059729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 -0.2088 0.0705 0.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0157 -128.0278 -141.6005 8.5743 0.5670 -0.1112

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