GENERAL INFO

Title: 000165434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103823
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: -708.480039458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8666 -6.1164 0.0005 6.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5508 -97.6480 -104.3576 -3.1167 0.0012 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -708.480050987 Eh
Zero-point correction 0.238744 Eh
Thermal correction to Energy 0.252622 Eh
Thermal correction to Enthalpy 0.253566 Eh
Thermal correction to Gibbs Free Energy 0.198890 Eh
Sum of electronic and zero-point Energies -708.241307 Eh
Sum of electronic and thermal Energies -708.227429 Eh
Sum of electronic and thermal Enthalpies -708.226485 Eh
Sum of electronic and thermal Free Energies -708.281161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0405 -6.0606 -0.0005 6.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0938 -97.9589 -104.3584 4.2062 0.0008 -0.0028

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