GENERAL INFO

Title: 000055296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -632.541968288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0097 0.7828 0.9488 1.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1712 -81.1965 -83.2545 -3.4483 3.4978 2.0007

JOB |

Energies

Energy Value Units
SCF Done: -632.541943522 Eh
Zero-point correction 0.239705 Eh
Thermal correction to Energy 0.254566 Eh
Thermal correction to Enthalpy 0.255510 Eh
Thermal correction to Gibbs Free Energy 0.195573 Eh
Sum of electronic and zero-point Energies -632.302239 Eh
Sum of electronic and thermal Energies -632.287378 Eh
Sum of electronic and thermal Enthalpies -632.286434 Eh
Sum of electronic and thermal Free Energies -632.346371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 -0.6757 -1.1314 1.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2554 -81.5193 -82.0892 4.0958 -3.5127 1.7381

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