GENERAL INFO

Title: 000263934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O5
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: -1026.30885615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9177 -0.2729 -2.5456 2.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8584 -127.5325 -121.9471 3.5075 -19.4900 -5.4040

JOB |

Energies

Energy Value Units
SCF Done: -1026.30884752 Eh
Zero-point correction 0.264091 Eh
Thermal correction to Energy 0.282928 Eh
Thermal correction to Enthalpy 0.283872 Eh
Thermal correction to Gibbs Free Energy 0.215074 Eh
Sum of electronic and zero-point Energies -1026.044756 Eh
Sum of electronic and thermal Energies -1026.025919 Eh
Sum of electronic and thermal Enthalpies -1026.024975 Eh
Sum of electronic and thermal Free Energies -1026.093774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9185 0.1882 2.5529 2.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5546 -127.1527 -122.3315 -4.2580 18.8762 -5.7900

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