GENERAL INFO

Title: 000159477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -763.724802271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1313 6.2913 -0.1499 6.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1796 -106.8074 -110.6175 -16.6633 1.7749 -3.0206

JOB |

Energies

Energy Value Units
SCF Done: -763.724796785 Eh
Zero-point correction 0.254709 Eh
Thermal correction to Energy 0.269797 Eh
Thermal correction to Enthalpy 0.270741 Eh
Thermal correction to Gibbs Free Energy 0.211279 Eh
Sum of electronic and zero-point Energies -763.470088 Eh
Sum of electronic and thermal Energies -763.455000 Eh
Sum of electronic and thermal Enthalpies -763.454056 Eh
Sum of electronic and thermal Free Energies -763.513517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1760 6.2728 -0.2540 6.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3638 -107.7824 -110.5338 -15.7493 1.8884 -2.8961

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