GENERAL INFO

Title: 000280269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.378667437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9659 2.6209 -0.2995 6.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6971 -85.0986 -93.9683 -9.6097 -0.0099 3.7533

JOB |

Energies

Energy Value Units
SCF Done: -670.378663352 Eh
Zero-point correction 0.233395 Eh
Thermal correction to Energy 0.246124 Eh
Thermal correction to Enthalpy 0.247068 Eh
Thermal correction to Gibbs Free Energy 0.193763 Eh
Sum of electronic and zero-point Energies -670.145269 Eh
Sum of electronic and thermal Energies -670.132539 Eh
Sum of electronic and thermal Enthalpies -670.131595 Eh
Sum of electronic and thermal Free Energies -670.184900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9325 -2.6966 0.2908 6.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9590 -85.7074 -93.8881 10.0608 0.1980 3.8481

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