GENERAL INFO

Title: 000162317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100264
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: -723.192222867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7134 -3.4017 -2.2388 4.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2247 -95.2734 -101.6947 2.8500 1.8387 -12.7050

JOB |

Energies

Energy Value Units
SCF Done: -723.192253205 Eh
Zero-point correction 0.202702 Eh
Thermal correction to Energy 0.215436 Eh
Thermal correction to Enthalpy 0.216380 Eh
Thermal correction to Gibbs Free Energy 0.163633 Eh
Sum of electronic and zero-point Energies -722.989551 Eh
Sum of electronic and thermal Energies -722.976818 Eh
Sum of electronic and thermal Enthalpies -722.975873 Eh
Sum of electronic and thermal Free Energies -723.028621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7201 -3.2461 -2.4572 4.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2219 -93.5056 -103.3064 2.7065 2.0100 -12.1120

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