GENERAL INFO

Title: 000289834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO
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: -667.992308323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7673 3.9713 0.2575 4.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3878 -86.5883 -96.3307 -8.5711 -0.9560 0.6808

JOB |

Energies

Energy Value Units
SCF Done: -667.992302807 Eh
Zero-point correction 0.188120 Eh
Thermal correction to Energy 0.199636 Eh
Thermal correction to Enthalpy 0.200580 Eh
Thermal correction to Gibbs Free Energy 0.150470 Eh
Sum of electronic and zero-point Energies -667.804183 Eh
Sum of electronic and thermal Energies -667.792667 Eh
Sum of electronic and thermal Enthalpies -667.791723 Eh
Sum of electronic and thermal Free Energies -667.841833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1326 3.6990 0.0025 4.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3079 -85.3282 -96.3848 -8.4251 -0.0241 -0.0159

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