GENERAL INFO

Title: 000252770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7NO
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: -666.781986992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5267 4.4535 -0.0003 7.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3214 -88.1950 -94.2218 -0.7693 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -666.781986594 Eh
Zero-point correction 0.164969 Eh
Thermal correction to Energy 0.176537 Eh
Thermal correction to Enthalpy 0.177481 Eh
Thermal correction to Gibbs Free Energy 0.127058 Eh
Sum of electronic and zero-point Energies -666.617018 Eh
Sum of electronic and thermal Energies -666.605450 Eh
Sum of electronic and thermal Enthalpies -666.604506 Eh
Sum of electronic and thermal Free Energies -666.654929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5202 -4.4616 0.0003 7.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8195 -88.1440 -94.2218 0.9607 -0.0002 -0.0004

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