GENERAL INFO

Title: 000228817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.561492070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5700 1.4135 0.1444 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7967 -74.2437 -85.0686 -6.6736 4.5188 -3.0206

JOB |

Energies

Energy Value Units
SCF Done: -632.561568112 Eh
Zero-point correction 0.238547 Eh
Thermal correction to Energy 0.253744 Eh
Thermal correction to Enthalpy 0.254689 Eh
Thermal correction to Gibbs Free Energy 0.194846 Eh
Sum of electronic and zero-point Energies -632.323021 Eh
Sum of electronic and thermal Energies -632.307824 Eh
Sum of electronic and thermal Enthalpies -632.306879 Eh
Sum of electronic and thermal Free Energies -632.366722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4480 1.5437 0.0546 2.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7004 -75.9480 -84.5379 -7.1707 5.1539 -3.4862

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