GENERAL INFO

Title: 000252597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.515257634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9671 -2.2482 -0.2010 4.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8517 -100.3684 -108.0646 15.6890 3.0424 -1.9993

JOB |

Energies

Energy Value Units
SCF Done: -819.515253457 Eh
Zero-point correction 0.218549 Eh
Thermal correction to Energy 0.233572 Eh
Thermal correction to Enthalpy 0.234516 Eh
Thermal correction to Gibbs Free Energy 0.174487 Eh
Sum of electronic and zero-point Energies -819.296705 Eh
Sum of electronic and thermal Energies -819.281681 Eh
Sum of electronic and thermal Enthalpies -819.280737 Eh
Sum of electronic and thermal Free Energies -819.340766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9918 2.2037 -0.2043 4.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8400 -100.5796 -108.1648 15.7713 -3.1232 2.0408

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