GENERAL INFO

Title: 000015700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -708.382224338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 -0.8857 0.0523 0.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5380 -84.0464 -99.3822 0.2671 0.1623 1.7487

JOB |

Energies

Energy Value Units
SCF Done: -708.382227427 Eh
Zero-point correction 0.238109 Eh
Thermal correction to Energy 0.251567 Eh
Thermal correction to Enthalpy 0.252511 Eh
Thermal correction to Gibbs Free Energy 0.198207 Eh
Sum of electronic and zero-point Energies -708.144119 Eh
Sum of electronic and thermal Energies -708.130661 Eh
Sum of electronic and thermal Enthalpies -708.129717 Eh
Sum of electronic and thermal Free Energies -708.184021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0966 -0.8871 -0.0322 0.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5337 -84.1033 -99.2922 -0.2711 0.1177 -2.0799

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