GENERAL INFO

Title: 000106019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -1102.40623024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8204 -3.0618 -1.3357 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0831 -129.1710 -138.6909 19.8641 11.4921 -2.6704

JOB |

Energies

Energy Value Units
SCF Done: -1102.40625318 Eh
Zero-point correction 0.276096 Eh
Thermal correction to Energy 0.295594 Eh
Thermal correction to Enthalpy 0.296538 Eh
Thermal correction to Gibbs Free Energy 0.228235 Eh
Sum of electronic and zero-point Energies -1102.130157 Eh
Sum of electronic and thermal Energies -1102.110660 Eh
Sum of electronic and thermal Enthalpies -1102.109715 Eh
Sum of electronic and thermal Free Energies -1102.178018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6235 3.0633 -1.4343 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8333 -126.4379 -138.7356 20.2857 -12.2226 1.4927

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