GENERAL INFO

Title: 000238315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.360603010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0702 3.1257 0.3786 3.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9793 -78.0032 -76.7986 -3.4235 5.2291 2.7597

JOB |

Energies

Energy Value Units
SCF Done: -557.360527635 Eh
Zero-point correction 0.233427 Eh
Thermal correction to Energy 0.247002 Eh
Thermal correction to Enthalpy 0.247946 Eh
Thermal correction to Gibbs Free Energy 0.191300 Eh
Sum of electronic and zero-point Energies -557.127100 Eh
Sum of electronic and thermal Energies -557.113526 Eh
Sum of electronic and thermal Enthalpies -557.112581 Eh
Sum of electronic and thermal Free Energies -557.169227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1501 2.9734 0.8581 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3932 -78.5180 -76.1152 -3.7675 4.7158 2.3215

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