GENERAL INFO

Title: 000258737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.459878771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5863 4.1931 -0.0261 5.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1612 -82.8357 -104.3380 10.2879 -0.0585 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -708.459874437 Eh
Zero-point correction 0.237404 Eh
Thermal correction to Energy 0.251966 Eh
Thermal correction to Enthalpy 0.252910 Eh
Thermal correction to Gibbs Free Energy 0.194330 Eh
Sum of electronic and zero-point Energies -708.222470 Eh
Sum of electronic and thermal Energies -708.207909 Eh
Sum of electronic and thermal Enthalpies -708.206965 Eh
Sum of electronic and thermal Free Energies -708.265544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5436 4.2293 0.0030 5.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4456 -83.6238 -104.3375 10.5034 -0.0008 -0.0074

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