GENERAL INFO

Title: 000265677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O5
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: -988.221448423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3974 -2.2616 -2.0702 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4786 -115.9152 -110.5396 -1.1315 -15.5120 0.3739

JOB |

Energies

Energy Value Units
SCF Done: -988.221461864 Eh
Zero-point correction 0.257785 Eh
Thermal correction to Energy 0.277033 Eh
Thermal correction to Enthalpy 0.277977 Eh
Thermal correction to Gibbs Free Energy 0.207027 Eh
Sum of electronic and zero-point Energies -987.963677 Eh
Sum of electronic and thermal Energies -987.944429 Eh
Sum of electronic and thermal Enthalpies -987.943485 Eh
Sum of electronic and thermal Free Energies -988.014435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5240 -2.2671 -2.0358 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1646 -116.1322 -111.8283 -1.2308 -15.5027 -0.1004

Report data Creative Commons License
This HTML file Creative Commons License