GENERAL INFO

Title: 000053531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 5
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: -1085.16268550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0849 3.0742 -0.2869 3.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1778 -134.1887 -145.8541 15.7908 18.7672 -7.0903

JOB |

Energies

Energy Value Units
SCF Done: -1085.16272237 Eh
Zero-point correction 0.265533 Eh
Thermal correction to Energy 0.285204 Eh
Thermal correction to Enthalpy 0.286148 Eh
Thermal correction to Gibbs Free Energy 0.213221 Eh
Sum of electronic and zero-point Energies -1084.897190 Eh
Sum of electronic and thermal Energies -1084.877518 Eh
Sum of electronic and thermal Enthalpies -1084.876574 Eh
Sum of electronic and thermal Free Energies -1084.949501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1006 -0.8924 2.9552 3.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7853 -150.7400 -131.8562 -21.9431 7.1217 1.4433

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