GENERAL INFO

Title: 000207893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 1 O 2
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: -781.175866211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9080 -2.4770 -1.1803 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8042 -107.3258 -106.2447 2.6254 1.5668 -0.4888

JOB |

Energies

Energy Value Units
SCF Done: -781.175872505 Eh
Zero-point correction 0.197540 Eh
Thermal correction to Energy 0.211083 Eh
Thermal correction to Enthalpy 0.212027 Eh
Thermal correction to Gibbs Free Energy 0.156410 Eh
Sum of electronic and zero-point Energies -780.978332 Eh
Sum of electronic and thermal Energies -780.964790 Eh
Sum of electronic and thermal Enthalpies -780.963845 Eh
Sum of electronic and thermal Free Energies -781.019462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0754 -2.5538 -0.0111 3.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0764 -107.0946 -106.0723 4.4836 -0.0174 0.0206

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