GENERAL INFO

Title: 000044702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28588
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: -632.548393264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5279 -2.2821 1.0627 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7945 -87.1118 -84.2019 10.8204 -0.0680 2.1983

JOB |

Energies

Energy Value Units
SCF Done: -632.548402015 Eh
Zero-point correction 0.242159 Eh
Thermal correction to Energy 0.254871 Eh
Thermal correction to Enthalpy 0.255815 Eh
Thermal correction to Gibbs Free Energy 0.203959 Eh
Sum of electronic and zero-point Energies -632.306243 Eh
Sum of electronic and thermal Energies -632.293531 Eh
Sum of electronic and thermal Enthalpies -632.292587 Eh
Sum of electronic and thermal Free Energies -632.344443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5137 2.3026 -1.0655 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5005 -87.0690 -84.2286 -10.8204 0.2731 2.1620

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