GENERAL INFO

Title: 000206068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.729309649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4302 -1.1317 -0.2003 1.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4268 -87.9471 -100.2364 6.1248 1.9460 -4.4773

JOB |

Energies

Energy Value Units
SCF Done: -746.729348558 Eh
Zero-point correction 0.257110 Eh
Thermal correction to Energy 0.273333 Eh
Thermal correction to Enthalpy 0.274277 Eh
Thermal correction to Gibbs Free Energy 0.211915 Eh
Sum of electronic and zero-point Energies -746.472239 Eh
Sum of electronic and thermal Energies -746.456015 Eh
Sum of electronic and thermal Enthalpies -746.455071 Eh
Sum of electronic and thermal Free Energies -746.517434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3685 1.1662 -0.3665 1.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7034 -86.8599 -100.8445 5.4808 -2.6848 2.9011

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