GENERAL INFO

Title: 000257357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5
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: -970.882245791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0199 -1.5655 0.1805 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4661 -93.0116 -116.1436 11.0408 -4.8698 -0.0969

JOB |

Energies

Energy Value Units
SCF Done: -970.882223547 Eh
Zero-point correction 0.245767 Eh
Thermal correction to Energy 0.264503 Eh
Thermal correction to Enthalpy 0.265447 Eh
Thermal correction to Gibbs Free Energy 0.195879 Eh
Sum of electronic and zero-point Energies -970.636456 Eh
Sum of electronic and thermal Energies -970.617721 Eh
Sum of electronic and thermal Enthalpies -970.616777 Eh
Sum of electronic and thermal Free Energies -970.686345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7727 -1.9790 -0.0404 3.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9522 -97.3242 -115.9776 -20.2557 -3.5585 -2.4854

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