GENERAL INFO

Title: 000225533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134551
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: -670.396171419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2780 -2.1941 2.7105 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4093 -93.0181 -95.1268 0.0169 1.1383 2.6478

JOB |

Energies

Energy Value Units
SCF Done: -670.396167045 Eh
Zero-point correction 0.232626 Eh
Thermal correction to Energy 0.246167 Eh
Thermal correction to Enthalpy 0.247112 Eh
Thermal correction to Gibbs Free Energy 0.188139 Eh
Sum of electronic and zero-point Energies -670.163541 Eh
Sum of electronic and thermal Energies -670.150000 Eh
Sum of electronic and thermal Enthalpies -670.149056 Eh
Sum of electronic and thermal Free Energies -670.208028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4595 -3.3605 -0.0897 4.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2510 -96.0255 -91.3067 1.0128 -0.0705 0.0115

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