GENERAL INFO

Title: 000055511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -780.137956001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6508 -2.7975 -0.0001 7.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7076 -88.4310 -100.0393 9.3206 0.0024 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -780.137963271 Eh
Zero-point correction 0.188995 Eh
Thermal correction to Energy 0.202373 Eh
Thermal correction to Enthalpy 0.203317 Eh
Thermal correction to Gibbs Free Energy 0.148589 Eh
Sum of electronic and zero-point Energies -779.948968 Eh
Sum of electronic and thermal Energies -779.935591 Eh
Sum of electronic and thermal Enthalpies -779.934646 Eh
Sum of electronic and thermal Free Energies -779.989374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6143 2.8830 -0.0001 7.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9311 -88.7947 -100.0393 9.4334 -0.0017 0.0017

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