GENERAL INFO

Title: 000256617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162520
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: -819.514080045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0504 -1.7137 -0.0742 2.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1687 -104.8576 -108.1403 10.6647 2.3512 -2.5748

JOB |

Energies

Energy Value Units
SCF Done: -819.514079509 Eh
Zero-point correction 0.218531 Eh
Thermal correction to Energy 0.233556 Eh
Thermal correction to Enthalpy 0.234500 Eh
Thermal correction to Gibbs Free Energy 0.174350 Eh
Sum of electronic and zero-point Energies -819.295548 Eh
Sum of electronic and thermal Energies -819.280524 Eh
Sum of electronic and thermal Enthalpies -819.279579 Eh
Sum of electronic and thermal Free Energies -819.339730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 -1.7117 -0.0826 2.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9624 -104.8941 -108.2179 10.6989 2.2535 -2.6268

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