GENERAL INFO

Title: 000086194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53734
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: -632.522734320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1512 1.3198 2.3955 4.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8423 -81.6819 -86.0752 1.2144 -0.3217 -2.7576

JOB |

Energies

Energy Value Units
SCF Done: -632.522764859 Eh
Zero-point correction 0.241734 Eh
Thermal correction to Energy 0.254250 Eh
Thermal correction to Enthalpy 0.255194 Eh
Thermal correction to Gibbs Free Energy 0.203038 Eh
Sum of electronic and zero-point Energies -632.281031 Eh
Sum of electronic and thermal Energies -632.268515 Eh
Sum of electronic and thermal Enthalpies -632.267571 Eh
Sum of electronic and thermal Free Energies -632.319727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2129 -0.9944 -2.4700 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8666 -81.1199 -86.7688 -1.7069 -0.6868 -2.2452

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