GENERAL INFO

Title: 000103229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83800
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: -1085.20372127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3162 -3.4386 0.0026 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9539 -132.5756 -134.0570 6.9519 -0.0145 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1085.20362245 Eh
Zero-point correction 0.265787 Eh
Thermal correction to Energy 0.284867 Eh
Thermal correction to Enthalpy 0.285811 Eh
Thermal correction to Gibbs Free Energy 0.217399 Eh
Sum of electronic and zero-point Energies -1084.937836 Eh
Sum of electronic and thermal Energies -1084.918756 Eh
Sum of electronic and thermal Enthalpies -1084.917811 Eh
Sum of electronic and thermal Free Energies -1084.986224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5281 -3.4124 0.0026 3.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0889 -131.6146 -134.0551 8.8958 -0.0158 0.0122

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