GENERAL INFO

Title: 000171579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 5
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: -970.973889866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1383 2.6883 -0.8611 3.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7483 -106.0284 -119.3811 3.7789 -13.0845 -5.3088

JOB |

Energies

Energy Value Units
SCF Done: -970.973938352 Eh
Zero-point correction 0.245931 Eh
Thermal correction to Energy 0.264430 Eh
Thermal correction to Enthalpy 0.265375 Eh
Thermal correction to Gibbs Free Energy 0.199424 Eh
Sum of electronic and zero-point Energies -970.728008 Eh
Sum of electronic and thermal Energies -970.709508 Eh
Sum of electronic and thermal Enthalpies -970.708564 Eh
Sum of electronic and thermal Free Energies -970.774514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1970 2.7203 -0.5614 3.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6747 -105.6492 -120.7024 5.1202 -12.4727 -3.6844

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