GENERAL INFO

Title: 000039952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25922
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: -1085.11695152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9477 -2.1605 -0.4470 2.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1345 -133.0036 -129.6824 5.9502 -0.1060 -1.9962

JOB |

Energies

Energy Value Units
SCF Done: -1085.11695105 Eh
Zero-point correction 0.264981 Eh
Thermal correction to Energy 0.283491 Eh
Thermal correction to Enthalpy 0.284435 Eh
Thermal correction to Gibbs Free Energy 0.215999 Eh
Sum of electronic and zero-point Energies -1084.851970 Eh
Sum of electronic and thermal Energies -1084.833460 Eh
Sum of electronic and thermal Enthalpies -1084.832516 Eh
Sum of electronic and thermal Free Energies -1084.900952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9868 2.1577 -0.3689 2.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1542 -132.8167 -129.5540 6.2867 -0.1048 1.7601

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