GENERAL INFO

Title: 000270492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.689182226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2947 -1.2735 -3.4396 3.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3157 -92.9545 -117.3565 -2.7926 -10.2926 -9.5888

JOB |

Energies

Energy Value Units
SCF Done: -763.689130230 Eh
Zero-point correction 0.255667 Eh
Thermal correction to Energy 0.270282 Eh
Thermal correction to Enthalpy 0.271226 Eh
Thermal correction to Gibbs Free Energy 0.212157 Eh
Sum of electronic and zero-point Energies -763.433463 Eh
Sum of electronic and thermal Energies -763.418849 Eh
Sum of electronic and thermal Enthalpies -763.417904 Eh
Sum of electronic and thermal Free Energies -763.476974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1051 -1.5451 -3.3379 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4532 -95.5592 -116.3570 -2.9488 -7.3800 -12.7558

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