GENERAL INFO

Title: 000036607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -723.241253653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2281 5.6054 -0.2252 8.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1149 -103.5687 -100.1881 15.9385 -2.4196 -3.5424

JOB |

Energies

Energy Value Units
SCF Done: -723.241262300 Eh
Zero-point correction 0.203765 Eh
Thermal correction to Energy 0.216577 Eh
Thermal correction to Enthalpy 0.217521 Eh
Thermal correction to Gibbs Free Energy 0.163513 Eh
Sum of electronic and zero-point Energies -723.037497 Eh
Sum of electronic and thermal Energies -723.024686 Eh
Sum of electronic and thermal Enthalpies -723.023741 Eh
Sum of electronic and thermal Free Energies -723.077749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8658 -5.9596 -0.5785 8.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8103 -104.7392 -101.1498 -15.3103 0.6138 -4.3776

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