GENERAL INFO

Title: 000114608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -762.470657470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1301 2.6054 0.0099 9.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9994 -100.5844 -99.7101 12.7101 0.0161 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -762.470661172 Eh
Zero-point correction 0.228444 Eh
Thermal correction to Energy 0.243526 Eh
Thermal correction to Enthalpy 0.244470 Eh
Thermal correction to Gibbs Free Energy 0.184779 Eh
Sum of electronic and zero-point Energies -762.242218 Eh
Sum of electronic and thermal Energies -762.227135 Eh
Sum of electronic and thermal Enthalpies -762.226191 Eh
Sum of electronic and thermal Free Energies -762.285882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1931 2.3742 -0.0282 9.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6308 -101.3473 -99.7110 -12.8350 0.1259 0.0405

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