GENERAL INFO

Title: 000104601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1103.57880264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3813 1.9296 0.3506 2.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8229 -126.5636 -138.9775 -13.3305 1.7893 3.0153

JOB |

Energies

Energy Value Units
SCF Done: -1103.57878138 Eh
Zero-point correction 0.298246 Eh
Thermal correction to Energy 0.319276 Eh
Thermal correction to Enthalpy 0.320220 Eh
Thermal correction to Gibbs Free Energy 0.245093 Eh
Sum of electronic and zero-point Energies -1103.280536 Eh
Sum of electronic and thermal Energies -1103.259506 Eh
Sum of electronic and thermal Enthalpies -1103.258561 Eh
Sum of electronic and thermal Free Energies -1103.333688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1748 -2.0906 0.0493 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5917 -129.0062 -139.8667 -12.9694 -2.1409 -3.1119

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