GENERAL INFO

Title: 000038754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 2
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: -784.758219153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9287 0.2422 3.7271 4.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8863 -105.1755 -106.6940 -0.9762 -6.1867 -0.7279

JOB |

Energies

Energy Value Units
SCF Done: -784.758217405 Eh
Zero-point correction 0.261629 Eh
Thermal correction to Energy 0.278406 Eh
Thermal correction to Enthalpy 0.279351 Eh
Thermal correction to Gibbs Free Energy 0.215336 Eh
Sum of electronic and zero-point Energies -784.496588 Eh
Sum of electronic and thermal Energies -784.479811 Eh
Sum of electronic and thermal Enthalpies -784.478867 Eh
Sum of electronic and thermal Free Energies -784.542882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7315 0.1468 -3.8270 4.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4786 -105.0258 -106.2105 -0.3943 6.2158 0.1175

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