GENERAL INFO

Title: 000082055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52531
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: -708.454388736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7999 4.8063 0.4025 6.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5973 -88.0500 -104.2298 10.9422 1.1506 1.2777

JOB |

Energies

Energy Value Units
SCF Done: -708.454434504 Eh
Zero-point correction 0.238058 Eh
Thermal correction to Energy 0.252185 Eh
Thermal correction to Enthalpy 0.253129 Eh
Thermal correction to Gibbs Free Energy 0.196227 Eh
Sum of electronic and zero-point Energies -708.216376 Eh
Sum of electronic and thermal Energies -708.202249 Eh
Sum of electronic and thermal Enthalpies -708.201305 Eh
Sum of electronic and thermal Free Energies -708.258207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0924 4.4910 -0.4424 6.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0839 -87.3445 -104.2080 -10.1615 1.0699 -1.4532

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