GENERAL INFO

Title: 000249994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO5
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: -969.815197533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1813 -0.3306 0.0362 2.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5290 -117.1979 -109.7144 12.6516 -0.5609 0.5573

JOB |

Energies

Energy Value Units
SCF Done: -969.815203578 Eh
Zero-point correction 0.225889 Eh
Thermal correction to Energy 0.241997 Eh
Thermal correction to Enthalpy 0.242941 Eh
Thermal correction to Gibbs Free Energy 0.180595 Eh
Sum of electronic and zero-point Energies -969.589315 Eh
Sum of electronic and thermal Energies -969.573206 Eh
Sum of electronic and thermal Enthalpies -969.572262 Eh
Sum of electronic and thermal Free Energies -969.634609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1810 -0.3339 0.0042 2.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0400 -117.2734 -109.6788 12.6682 -0.0278 0.1096

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