GENERAL INFO

Title: 000056371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36529
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: -1007.73913145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1458 2.7512 -1.0318 8.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5776 -117.3306 -117.2798 0.1857 9.7725 0.6044

JOB |

Energies

Energy Value Units
SCF Done: -1007.73916885 Eh
Zero-point correction 0.230695 Eh
Thermal correction to Energy 0.248530 Eh
Thermal correction to Enthalpy 0.249474 Eh
Thermal correction to Gibbs Free Energy 0.181976 Eh
Sum of electronic and zero-point Energies -1007.508474 Eh
Sum of electronic and thermal Energies -1007.490639 Eh
Sum of electronic and thermal Enthalpies -1007.489695 Eh
Sum of electronic and thermal Free Energies -1007.557192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1172 2.9962 -0.3550 8.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5392 -117.1322 -116.4486 -1.5251 8.5695 0.6140

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