GENERAL INFO

Title: 000139042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -722.402464395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5787 1.9247 -0.0006 2.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0930 -55.7799 -99.6799 -3.3092 0.0022 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -722.402435636 Eh
Zero-point correction 0.193325 Eh
Thermal correction to Energy 0.206161 Eh
Thermal correction to Enthalpy 0.207105 Eh
Thermal correction to Gibbs Free Energy 0.154147 Eh
Sum of electronic and zero-point Energies -722.209111 Eh
Sum of electronic and thermal Energies -722.196275 Eh
Sum of electronic and thermal Enthalpies -722.195330 Eh
Sum of electronic and thermal Free Energies -722.248289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4746 1.8112 -0.0005 1.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4565 -55.5301 -99.6792 -3.3137 0.0019 -0.0052

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