GENERAL INFO

Title: 000125130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 3
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: -820.628706660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8589 3.0085 0.0860 3.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2170 -111.5606 -108.4199 7.8133 -1.3218 -0.7843

JOB |

Energies

Energy Value Units
SCF Done: -820.628700223 Eh
Zero-point correction 0.237117 Eh
Thermal correction to Energy 0.253838 Eh
Thermal correction to Enthalpy 0.254783 Eh
Thermal correction to Gibbs Free Energy 0.189704 Eh
Sum of electronic and zero-point Energies -820.391583 Eh
Sum of electronic and thermal Energies -820.374862 Eh
Sum of electronic and thermal Enthalpies -820.373918 Eh
Sum of electronic and thermal Free Energies -820.438996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8844 -2.9936 -0.0370 3.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7832 -111.7155 -108.3989 6.6564 0.2254 0.1498

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