GENERAL INFO

Title: 000264829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO3
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: -780.150289890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6838 2.1233 -0.0772 5.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0748 -96.2142 -100.7124 16.7264 -1.6946 -0.0629

JOB |

Energies

Energy Value Units
SCF Done: -780.150264049 Eh
Zero-point correction 0.187050 Eh
Thermal correction to Energy 0.200291 Eh
Thermal correction to Enthalpy 0.201235 Eh
Thermal correction to Gibbs Free Energy 0.145779 Eh
Sum of electronic and zero-point Energies -779.963214 Eh
Sum of electronic and thermal Energies -779.949973 Eh
Sum of electronic and thermal Enthalpies -779.949029 Eh
Sum of electronic and thermal Free Energies -780.004485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6633 -2.1693 0.0237 5.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1969 -95.9325 -100.6796 16.7786 0.1717 0.0528

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