GENERAL INFO

Title: 000056373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1007.73865461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3550 4.8614 -0.6534 8.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2079 -110.2870 -124.9063 -18.2202 2.6449 -1.4361

JOB |

Energies

Energy Value Units
SCF Done: -1007.73867227 Eh
Zero-point correction 0.230917 Eh
Thermal correction to Energy 0.248674 Eh
Thermal correction to Enthalpy 0.249618 Eh
Thermal correction to Gibbs Free Energy 0.183345 Eh
Sum of electronic and zero-point Energies -1007.507755 Eh
Sum of electronic and thermal Energies -1007.489999 Eh
Sum of electronic and thermal Enthalpies -1007.489055 Eh
Sum of electronic and thermal Free Energies -1007.555328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5702 2.4775 -0.9981 8.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9002 -100.6103 -125.0424 -10.7363 2.3252 -2.0276

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