GENERAL INFO

Title: 000008515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2 O 1
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: -722.087849679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6876 -3.2261 -0.0007 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2491 -99.1611 -101.4726 3.0305 -0.0022 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -722.087845195 Eh
Zero-point correction 0.184539 Eh
Thermal correction to Energy 0.195879 Eh
Thermal correction to Enthalpy 0.196823 Eh
Thermal correction to Gibbs Free Energy 0.147338 Eh
Sum of electronic and zero-point Energies -721.903307 Eh
Sum of electronic and thermal Energies -721.891966 Eh
Sum of electronic and thermal Enthalpies -721.891022 Eh
Sum of electronic and thermal Free Energies -721.940507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7534 -3.1700 -0.0007 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1465 -99.2758 -101.4728 2.3850 -0.0021 -0.0078

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