GENERAL INFO

Title: 000001826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 3
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: -666.074140150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0825 -1.3218 0.9170 1.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9965 -59.7026 -84.0069 -10.7067 -6.3145 -0.7498

JOB |

Energies

Energy Value Units
SCF Done: -666.074161722 Eh
Zero-point correction 0.172601 Eh
Thermal correction to Energy 0.184654 Eh
Thermal correction to Enthalpy 0.185598 Eh
Thermal correction to Gibbs Free Energy 0.133428 Eh
Sum of electronic and zero-point Energies -665.901561 Eh
Sum of electronic and thermal Energies -665.889508 Eh
Sum of electronic and thermal Enthalpies -665.888564 Eh
Sum of electronic and thermal Free Energies -665.940734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1609 1.3530 0.8595 1.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7372 -58.1563 -83.7073 -8.1643 6.4681 -1.0499

Report data Creative Commons License
This HTML file Creative Commons License