GENERAL INFO

Title: 000135005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -645.946288669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6911 -1.0276 0.0005 1.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9176 -82.5668 -90.4772 4.0307 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -645.946288734 Eh
Zero-point correction 0.170280 Eh
Thermal correction to Energy 0.180967 Eh
Thermal correction to Enthalpy 0.181911 Eh
Thermal correction to Gibbs Free Energy 0.132844 Eh
Sum of electronic and zero-point Energies -645.776009 Eh
Sum of electronic and thermal Energies -645.765321 Eh
Sum of electronic and thermal Enthalpies -645.764377 Eh
Sum of electronic and thermal Free Energies -645.813445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 1.0266 0.0005 1.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9258 -82.5036 -90.4772 4.0039 0.0001 0.0006

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