GENERAL INFO

Title: 000189310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -969.811952992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1264 -2.6749 -2.9285 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0432 -112.2865 -112.8566 10.3185 3.2092 7.0311

JOB |

Energies

Energy Value Units
SCF Done: -969.811925620 Eh
Zero-point correction 0.225450 Eh
Thermal correction to Energy 0.242666 Eh
Thermal correction to Enthalpy 0.243610 Eh
Thermal correction to Gibbs Free Energy 0.178404 Eh
Sum of electronic and zero-point Energies -969.586476 Eh
Sum of electronic and thermal Energies -969.569260 Eh
Sum of electronic and thermal Enthalpies -969.568316 Eh
Sum of electronic and thermal Free Energies -969.633522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 3.9636 -0.0562 3.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6373 -105.7835 -120.2168 -9.9713 0.1754 0.2905

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