GENERAL INFO

Title: 000059764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37526
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: -780.140633266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2595 0.5399 0.0281 8.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9098 -88.2020 -100.0700 -3.6266 -0.1207 0.3114

JOB |

Energies

Energy Value Units
SCF Done: -780.140633937 Eh
Zero-point correction 0.189096 Eh
Thermal correction to Energy 0.202507 Eh
Thermal correction to Enthalpy 0.203451 Eh
Thermal correction to Gibbs Free Energy 0.148425 Eh
Sum of electronic and zero-point Energies -779.951537 Eh
Sum of electronic and thermal Energies -779.938127 Eh
Sum of electronic and thermal Enthalpies -779.937183 Eh
Sum of electronic and thermal Free Energies -779.992209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2603 0.5277 -0.0003 8.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4518 -88.1579 -100.0781 -3.3772 0.0036 0.0005

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