GENERAL INFO

Title: 000050435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1064.30111343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 -0.2315 -0.1510 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2455 -133.5988 -128.8703 -6.5773 -1.1524 0.6665

JOB |

Energies

Energy Value Units
SCF Done: -1064.30106199 Eh
Zero-point correction 0.269904 Eh
Thermal correction to Energy 0.289542 Eh
Thermal correction to Enthalpy 0.290487 Eh
Thermal correction to Gibbs Free Energy 0.219539 Eh
Sum of electronic and zero-point Energies -1064.031158 Eh
Sum of electronic and thermal Energies -1064.011520 Eh
Sum of electronic and thermal Enthalpies -1064.010575 Eh
Sum of electronic and thermal Free Energies -1064.081523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7285 -0.2547 -0.1169 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1056 -133.6593 -128.9158 -6.5244 -0.9197 0.9567

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