GENERAL INFO

Title: 000239010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145033
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: -819.519451147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5846 -0.9901 -0.1686 6.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8253 -109.8381 -106.2791 -10.4819 -3.3552 -1.6333

JOB |

Energies

Energy Value Units
SCF Done: -819.519427283 Eh
Zero-point correction 0.219884 Eh
Thermal correction to Energy 0.234092 Eh
Thermal correction to Enthalpy 0.235036 Eh
Thermal correction to Gibbs Free Energy 0.178534 Eh
Sum of electronic and zero-point Energies -819.299543 Eh
Sum of electronic and thermal Energies -819.285335 Eh
Sum of electronic and thermal Enthalpies -819.284391 Eh
Sum of electronic and thermal Free Energies -819.340893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6163 0.7664 0.0631 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4313 -109.5212 -105.8098 -11.1976 1.3287 0.7515

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