GENERAL INFO

Title: 000072191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -743.338765512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 1.9042 -0.1940 2.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1335 -98.4145 -92.0887 9.6508 -1.2041 0.2574

JOB |

Energies

Energy Value Units
SCF Done: -743.338770154 Eh
Zero-point correction 0.203400 Eh
Thermal correction to Energy 0.218309 Eh
Thermal correction to Enthalpy 0.219254 Eh
Thermal correction to Gibbs Free Energy 0.160715 Eh
Sum of electronic and zero-point Energies -743.135370 Eh
Sum of electronic and thermal Energies -743.120461 Eh
Sum of electronic and thermal Enthalpies -743.119516 Eh
Sum of electronic and thermal Free Energies -743.178055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9072 -1.8735 0.0578 2.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1594 -98.6884 -92.0977 9.3234 -0.1366 -0.1039

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