GENERAL INFO

Title: 000094989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61356
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: -780.145850615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6198 0.6992 1.3351 5.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8451 -83.8542 -101.3074 -2.2246 -1.9528 -4.5608

JOB |

Energies

Energy Value Units
SCF Done: -780.145849900 Eh
Zero-point correction 0.189485 Eh
Thermal correction to Energy 0.202742 Eh
Thermal correction to Enthalpy 0.203686 Eh
Thermal correction to Gibbs Free Energy 0.149138 Eh
Sum of electronic and zero-point Energies -779.956364 Eh
Sum of electronic and thermal Energies -779.943108 Eh
Sum of electronic and thermal Enthalpies -779.942164 Eh
Sum of electronic and thermal Free Energies -779.996712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6162 -0.7451 -1.3257 5.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0534 -83.7293 -101.3182 2.2246 2.1670 -4.4398

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