GENERAL INFO

Title: 000283914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.759293571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1926 1.1909 -0.3688 6.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3141 -107.7730 -107.7558 11.5696 -12.2545 1.5498

JOB |

Energies

Energy Value Units
SCF Done: -801.759272839 Eh
Zero-point correction 0.260935 Eh
Thermal correction to Energy 0.276559 Eh
Thermal correction to Enthalpy 0.277503 Eh
Thermal correction to Gibbs Free Energy 0.215129 Eh
Sum of electronic and zero-point Energies -801.498338 Eh
Sum of electronic and thermal Energies -801.482714 Eh
Sum of electronic and thermal Enthalpies -801.481770 Eh
Sum of electronic and thermal Free Energies -801.544143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9744 -1.8996 -0.7735 6.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8129 -113.1474 -106.0601 -15.8856 2.2783 -0.2996

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